4-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 688728
• Molecular Formular: C32H34N4O
• Molecular Mass: 490.63856
• Monoisotopic Mass: 490.27326173
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCC(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC(c1ccccc1)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C32H34N4O/c37-32(35-23-25-8-7-19-33-22-25)28-13-15-30(16-14-28)36-20-17-29(18-21-36)34-24-31(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-16,19,22,29,31,34H,17-18,20-21,23-24H2,(H,35,37)
• InChIKey: KURDXKLAMUOWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-{4-[(2,2-diphenylethyl)amino]-1-piperidinyl}-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5163915
• LogD (pH = 7.4): 2.1157901
• Log P: 4.818076
• Molar Refractivity: 151.008 cm^3
• Polarizability: 57.685463 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.58
• LOG S: -7.34
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9