1-benzhydryl-4-(6,6-diphenylhexyl)piperazine

ID: ALA1081176

PubChem CID: 46879887

Max Phase: Preclinical

Molecular Formula: C35H40N2

Molecular Weight: 488.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C(CCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C35H40N2/c1-6-16-30(17-7-1)34(31-18-8-2-9-19-31)24-14-5-15-25-36-26-28-37(29-27-36)35(32-20-10-3-11-21-32)33-22-12-4-13-23-33/h1-4,6-13,16-23,34-35H,5,14-15,24-29H2

Standard InChI Key:  PIRRXQFOIGSAFB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1081176

   1-Benzhydryl-4-(6,6-diphenylhexyl)piperazine

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: 488.72

Molecular Weight (Monoisotopic): 488.3191

AlogP: 7.79

#Rotatable Bonds: 11

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.43

CX LogP: 8.76

CX LogD: 7.69

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.57

References

1. Zamponi GW, Feng ZP, Zhang L, Pajouhesh H, Ding Y, Belardetti F, Pajouhesh H, Dolphin D, Mitscher LA, Snutch TP..  (2009)  Scaffold-based design and synthesis of potent N-type calcium channel blockers.,  19  (22): [PMID:19815411] [10.1016/j.bmcl.2009.09.008]

Source

Source(1):

• Scientific Literature