1-phenyl-1-(piperidin-2-yl)propan-2-one

ID: ALA219540

PubChem CID: 16102777

Max Phase: Preclinical

Molecular Formula: C14H19NO

Molecular Weight: 217.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C(c1ccccc1)C1CCCCN1

Standard InChI:  InChI=1S/C14H19NO/c1-11(16)14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3

Standard InChI Key:  IYNBYQDXVFMDGE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.3409  -10.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -9.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080  -10.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -9.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -8.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -8.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -9.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -8.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -8.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   -8.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436  -10.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671  -10.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319  -11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581  -11.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  8  9  1  0
  4  5  2  0
  2  3  2  0
  5  6  1  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
  1  2  1  0
  1 13  1  0
  6  7  2  0
  7  2  1  0
 13 15  1  0
  3  4  1  0
 13 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA219540

   1-Phenyl-1-(piperidin-2-yl)propan-2-one

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: 217.31

Molecular Weight (Monoisotopic): 217.1467

AlogP: 2.50

#Rotatable Bonds: 3

Polar Surface Area: 29.10

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.60

CX LogP: 2.44

CX LogD: 0.27

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: 0.20

References

1. Froimowitz M, Gu Y, Dakin LA, Nagafuji PM, Kelley CJ, Parrish D, Deschamps JR, Janowsky A..  (2007)  Slow-onset, long-duration, alkyl analogues of methylphenidate with enhanced selectivity for the dopamine transporter.,  50  (2): [PMID:17228864] [10.1021/jm0608614]

Source

Source(1):

• Scientific Literature