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

• ChemBase编号: 534904
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• IUPAC传统名: 4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• 别名: 4-{4-[(3,5-dimethoxybenzyl)amino]-1-piperidinyl}-N-(1-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.772095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1865501
• LogD (pH = 7.4): 2.3331373
• Log P: 4.349543
• 摩尔折射率: 141.1885 cm^3
• 极化性: 54.05723 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.89
• LOG S: -6.39
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7