Piperidine

ID: ALA15487

Chembl Id: CHEMBL15487

Cas Number: 110-89-4

PubChem CID: 8082

Product Number: P475680

Max Phase: Unknown

Molecular Formula: C5H11N

Molecular Weight: 85.15

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(3): Piperidine phosphate | PS 1553 | PS-1553

Canonical SMILES:  C1CCNCC1

Standard InChI:  InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

Standard InChI Key:  NQRYJNQNLNOLGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA15487

   PIPERIDINE

2. Alternative Forms:

   

   ALA15487

   PIPERIDINE PHOSPHATE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 85.15

Molecular Weight (Monoisotopic): 85.0891

AlogP: 0.76

#Rotatable Bonds: ┄

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.40

CX LogP: 0.66

CX LogD: -2.15

Aromatic Rings: ┄

Heavy Atoms: 6

QED Weighted: 0.46

Np Likeness Score: 0.10

References

1. Tanouchi T, Kawamura M, Ohyama I, Kajiwara I, Iguchi Y, Okada T, Miyamoto T, Taniguchi K, Hayashi M, Iizuka K, Nakazawa M..  (1981)  Highly selective inhibitors of thromboxane synthetase. 2. Pyridine derivatives.,  24  (10): [PMID:7199089] [10.1021/jm00142a006]

2. Sloan JW, Martin WR, Hook R, Hernandez J..  (1985)  Structure-activity relationships of some pyridine, piperidine, and pyrrolidine analogues for enhancing and inhibiting the binding of (+/-)-[3H]nicotine to the rat brain P2 preparation.,  28  (9): [PMID:4032427] [10.1021/jm00147a021]

3. Jiang J, DeVita RJ, Goulet MT, Wyvratt MJ, Lo JL, Ren N, Yudkovitz JB, Cui J, Yang YT, Cheng K, Rohrer SP..  (2004)  Syntheses and structure-activity relationship studies of piperidine-substituted quinolones as nonpeptide gonadotropin releasing hormone antagonists.,  14  (7): [PMID:15026074] [10.1016/j.bmcl.2003.12.101]

4. Hagmann WK..  (2008)  The many roles for fluorine in medicinal chemistry.,  51  (15): [PMID:18570365] [10.1021/jm800219f]

5. Thondorf I, Voigt V, Schäfer S, Gebauer S, Zebisch K, Laug L, Brandsch M..  (2011)  Three-dimensional quantitative structure-activity relationship analyses of substrates of the human proton-coupled amino acid transporter 1 (hPAT1).,  19  (21): [PMID:21955456] [10.1016/j.bmc.2011.08.058]

6. St Jean DJ, Fotsch C..  (2012)  Mitigating heterocycle metabolism in drug discovery.,  55  (13): [PMID:22533875] [10.1021/jm300343m]

7. Huang H, Morgan CM, Asolkar RN, Koivunen ME, Marrone PG..  (2010)  Phytotoxicity of sarmentine isolated from long pepper (Piper longum) fruit.,  58  (18): [PMID:20839888] [10.1021/jf102087c]

8. Settimo L, Bellman K, Knegtel RM..  (2013)  Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.,  [PMID:24249037] [10.1007/s11095-013-1232-z]

9. Settimo L, Bellman K, Knegtel RM..  (2013)  Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.,  [PMID:24249037] [10.1007/s11095-013-1232-z]

10. PubChem BioAssay data set, 

11. Elmas G, Okumuş A, Koç LY, Soltanzade H, Kılıç Z, Hökelek T, Dal H, Açık L, Üstündağ Z, Dündar D, Yavuz M..  (2014)  Phosphorus-nitrogen compounds. Part 29. Syntheses, crystal structures, spectroscopic and stereogenic properties, electrochemical investigations, antituberculosis, antimicrobial and cytotoxic activities and DNA interactions of ansa-spiro-ansa cyclotetraphosphazenes.,  87  [PMID:25305333] [10.1016/j.ejmech.2014.10.005]

12. Casimiro-Garcia A, Trujillo JI, Vajdos F, Juba B, Banker ME, Aulabaugh A, Balbo P, Bauman J, Chrencik J, Coe JW, Czerwinski R, Dowty M, Knafels JD, Kwon S, Leung L, Liang S, Robinson RP, Telliez JB, Unwalla R, Yang X, Thorarensen A..  (2018)  Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.,  61  (23): [PMID:30423248] [10.1021/acs.jmedchem.8b01308]

13. Regueiro-Ren A,Dicker IB,Hanumegowda U,Meanwell NA.  (2019)  Second Generation Inhibitors of HIV-1 Maturation.,  10  (3.0): [PMID:30891128] [10.1021/acsmedchemlett.8b00656]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays