1-(4-benzylpiperidin-1-yl)-ethyl acetate

ID: ALA2262088

PubChem CID: 76319412

Max Phase: Preclinical

Molecular Formula: C16H23NO2

Molecular Weight: 261.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC(C)N1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C16H23NO2/c1-13(19-14(2)18)17-10-8-16(9-11-17)12-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3

Standard InChI Key:  WJYPQIRWRKRLFP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.3089  -14.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945  -14.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089  -13.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234  -14.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379  -14.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379  -13.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523  -14.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668  -14.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8813  -14.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8813  -15.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668  -16.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523  -15.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958  -16.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102  -15.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102  -14.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0247  -14.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392  -14.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392  -15.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0247  -16.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 10 13  1  0
  5  7  1  0
  4  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262088

   1-(4-Benzyl piperidin-1-yl)-ethyl acetate

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: 261.36

Molecular Weight (Monoisotopic): 261.1729

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.01

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -0.06

References

1. 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