4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide

• ChemBase ID: 534904
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(NCc3cc(cc(c3)OC)OC)CC2)cc1
• Canonical SMILES: COc1cc(CNC2CCN(CC2)c2ccc(cc2)C(=O)NC(c2ccccc2)C)cc(c1)OC
• InChI: InChI=1S/C29H35N3O3/c1-21(23-7-5-4-6-8-23)31-29(33)24-9-11-26(12-10-24)32-15-13-25(14-16-32)30-20-22-17-27(34-2)19-28(18-22)35-3/h4-12,17-19,21,25,30H,13-16,20H2,1-3H3,(H,31,33)
• InChIKey: NLITVGPEEIZQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• Synonyms: 4-{4-[(3,5-dimethoxybenzyl)amino]-1-piperidinyl}-N-(1-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1865501
• LogD (pH = 7.4): 2.3331373
• Log P: 4.349543
• Molar Refractivity: 141.1885 cm^3
• Polarizability: 54.05723 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.89
• LOG S: -6.39
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7