2-(piperidin-1-yl)cyclohexyl acetate

ID: ALA2261812

Cas Number: 17243-99-1

PubChem CID: 281071

Max Phase: Preclinical

Molecular Formula: C13H23NO2

Molecular Weight: 225.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC1CCCCC1N1CCCCC1

Standard InChI:  InChI=1S/C13H23NO2/c1-11(15)16-13-8-4-3-7-12(13)14-9-5-2-6-10-14/h12-13H,2-10H2,1H3

Standard InChI Key:  VNDGSLDSEDHJLE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.2916  -15.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916  -16.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9969  -16.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022  -16.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022  -15.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9969  -14.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9969  -14.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892  -13.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892  -12.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815  -14.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111  -14.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1142  -15.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210  -14.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8276  -14.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213  -13.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4083  -14.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261812

   (2-Piperidin-1-ylcyclohexyl) 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: 225.33

Molecular Weight (Monoisotopic): 225.1729

AlogP: 2.35

#Rotatable Bonds: 2

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.45

CX LogP: 2.21

CX LogD: 0.17

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: 0.77

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