(S)-2-(biphenyl-4-yl)-4-(piperidin-1-yl)butan-2-ol

ID: ALA3621976

Chembl Id: CHEMBL3621976

PubChem CID: 101909202

Max Phase: Preclinical

Molecular Formula: C21H27NO

Molecular Weight: 309.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@](O)(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H27NO/c1-21(23,14-17-22-15-6-3-7-16-22)20-12-10-19(11-13-20)18-8-4-2-5-9-18/h2,4-5,8-13,23H,3,6-7,14-17H2,1H3/t21-/m0/s1

Standard InChI Key:  XZROLNDKSXMSBY-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA3621976

   (2S)-2-(4-phenylphenyl)-4-piperidin-1-ylbutan-2-ol

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: 309.45

Molecular Weight (Monoisotopic): 309.2093

AlogP: 4.44

#Rotatable Bonds: 5

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.36

CX LogP: 4.12

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -0.44

References

1. Rossi D, Marra A, Rui M, Laurini E, Fermeglia M, Pricl S, Schepmann D, Wuensch B, Peviani M, Curti D, Collina S.  (2015)  A step forward in the sigma enigma: a role for chirality in the sigma1 receptorligand interaction?,  6  (1): [10.1039/C4MD00349G]

Source

Source(1):

• Scientific Literature