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

• ChemBase编号: 416009
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)c2cc(OC)ccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H26N2O4/c1-25-18-8-4-6-15(12-18)21(24)23-11-5-7-17(14-23)22-16-9-10-19(26-2)20(13-16)27-3/h4,6,8-10,12-13,17,22H,5,7,11,14H2,1-3H3
• InChIKey: WCOVEAIBWYASNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3548346
• LogD (pH = 7.4): 2.5354195
• Log P: 2.5382879
• 摩尔折射率: 105.8134 cm^3
• 极化性: 39.931915 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.01
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3