2-Piperidin-1-yl-cyclohexanol

ID: ALA278137

Cas Number: 7581-94-4

PubChem CID: 13119693

Max Phase: Preclinical

Molecular Formula: C11H21NO

Molecular Weight: 183.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1CCCCC1N1CCCCC1

Standard InChI:  InChI=1S/C11H21NO/c13-11-7-3-2-6-10(11)12-8-4-1-5-9-12/h10-11,13H,1-9H2

Standard InChI Key:  UXCABTUQGBBPPF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.6708   -1.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  1  1  0
  6  1  1  0
  7  2  1  0
  8  3  1  0
  9  5  1  0
 10  6  1  0
 11  7  1  0
 12 11  1  0
 13 10  1  0
  9 13  1  0
  8 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA278137

   2-Piperidin-1-yl-cyclohexanol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 183.29

Molecular Weight (Monoisotopic): 183.1623

AlogP: 1.78

#Rotatable Bonds: 1

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.23

CX LogP: 1.76

CX LogD: -0.98

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.67

Np Likeness Score: 0.42

References

1. Rogers GA, Parsons SM, Anderson DC, Nilsson LM, Bahr BA, Kornreich WD, Kaufman R, Jacobs RS, Kirtman B..  (1989)  Synthesis, in vitro acetylcholine-storage-blocking activities, and biological properties of derivatives and analogues of trans-2-(4-phenylpiperidino)cyclohexanol (vesamicol).,  32  (6): [PMID:2724295] [10.1021/jm00126a013]

2. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature