4-{4-[3-(3-methylphenyl)piperidin-1-yl]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 375553
• Molecular Formular: C30H36N4O
• Molecular Mass: 468.63304
• Monoisotopic Mass: 468.28891179
• SMILES: N1(CC(c2cc(ccc2)C)CCC1)C1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C30H36N4O/c1-23-5-2-7-26(19-23)27-8-4-16-34(22-27)29-13-17-33(18-14-29)28-11-9-25(10-12-28)30(35)32-21-24-6-3-15-31-20-24/h2-3,5-7,9-12,15,19-20,27,29H,4,8,13-14,16-18,21-22H2,1H3,(H,32,35)
• InChIKey: JQIXPBKIRGSKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(3-methylphenyl)piperidin-1-yl]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-{4-[3-(3-methylphenyl)piperidin-1-yl]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-[3-(3-methylphenyl)-1,4'-bipiperidin-1'-yl]-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0395299
• LogD (pH = 7.4): 2.167591
• Log P: 4.5517774
• Molar Refractivity: 144.1183 cm^3
• Polarizability: 54.62776 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.74
• LOG S: -7.57
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6