4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide

• ChemBase编号: 762925
• 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(NCc3c(c(OC)ccc3)OC)CC2)cc1
• Canonical SMILES: COc1c(CNC2CCN(CC2)c2ccc(cc2)C(=O)NC(c2ccccc2)C)cccc1OC
• InChI: InChI=1S/C29H35N3O3/c1-21(22-8-5-4-6-9-22)31-29(33)23-12-14-26(15-13-23)32-18-16-25(17-19-32)30-20-24-10-7-11-27(34-2)28(24)35-3/h4-15,21,25,30H,16-20H2,1-3H3,(H,31,33)
• InChIKey: RRCWLXWLWQIDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• IUPAC传统名: 4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• 别名: 4-{4-[(2,3-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): 1.2875636
• LogD (pH = 7.4): 2.7204282
• Log P: 4.349543
• 摩尔折射率: 141.1885 cm^3
• 极化性: 54.05898 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: 4.54
• LOG S: -6.04
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7