1-(4-butylphenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one

ID: ALA207832

PubChem CID: 44411202

Max Phase: Preclinical

Molecular Formula: C32H39NO2

Molecular Weight: 469.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C32H39NO2/c1-2-3-11-26-17-19-27(20-18-26)31(34)16-10-23-33-24-21-30(22-25-33)32(35,28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-20,30,35H,2-3,10-11,16,21-25H2,1H3

Standard InChI Key:  QGDPYJHGPFUYJB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA207832

   1-(4-Butylphenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-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: 469.67

Molecular Weight (Monoisotopic): 469.2981

AlogP: 6.64

#Rotatable Bonds: 11

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.22

CX Basic pKa: 8.41

CX LogP: 6.87

CX LogD: 5.82

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.50

References

1. Lafite P, Dijols S, Buisson D, Macherey AC, Zeldin DC, Dansette PM, Mansuy D..  (2006)  Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2.,  16  (10): [PMID:16495056] [10.1016/j.bmcl.2006.02.004]

Source

Source(1):

• Scientific Literature