3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 718565
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H33N3O4/c1-26(15-13-18-7-12-22(30-3)23(16-18)31-4)20-6-5-14-27(17-20)24(28)25-19-8-10-21(29-2)11-9-19/h7-12,16,20H,5-6,13-15,17H2,1-4H3,(H,25,28)
• InChIKey: WTTXJPXIPZOLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(4-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-N-(4-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.034961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20210612
• LogD (pH = 7.4): 1.8397087
• Log P: 3.3490925
• 摩尔折射率: 123.3786 cm^3
• 极化性: 47.10202 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.06
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5