1-(4-benzylpiperidin-1-yl)ethanol

ID: ALA2262085

PubChem CID: 76326603

Max Phase: Preclinical

Molecular Formula: C14H21NO

Molecular Weight: 219.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O)N1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C14H21NO/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-6,12,14,16H,7-11H2,1H3

Standard InChI Key:  PGTQEBASZUIFFM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.0576  -23.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724  -23.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872  -23.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724  -22.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809  -24.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1916  -25.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9088  -24.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9108  -23.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956  -23.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221  -25.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6190  -25.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018  -26.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983  -27.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121  -27.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3309  -27.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3308  -26.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262085

   1-(4-Benzylpiperidin-1-yl)ethanol

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: 219.33

Molecular Weight (Monoisotopic): 219.1623

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 23.47

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.91

CX Basic pKa: 8.28

CX LogP: 2.56

CX LogD: 1.62

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -0.34

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