N-(3,4-dimethoxyphenyl)-1-(4-phenylbenzoyl)piperidin-3-amine

• ChemBase编号: 615074
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H28N2O3/c1-30-24-15-14-22(17-25(24)31-2)27-23-9-6-16-28(18-23)26(29)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-15,17,23,27H,6,9,16,18H2,1-2H3
• InChIKey: GUPKNSOUJGGHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-(4-phenylbenzoyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-(4-phenylbenzoyl)piperidin-3-amine
• 别名: 1-(4-biphenylylcarbonyl)-N-(3,4-dimethoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.159731
• LogD (pH = 7.4): 4.340316
• Log P: 4.3431845
• 摩尔折射率: 124.4864 cm^3
• 极化性: 48.38395 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.79
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4