N-(2,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide

• ChemBase编号: 731018
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15-7-8-17(12-16(15)2)23-18-6-5-11-25(14-18)22(26)24-20-10-9-19(27-3)13-21(20)28-4/h7-10,12-13,18,23H,5-6,11,14H2,1-4H3,(H,24,26)
• InChIKey: VYLYKNQXMPSGSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6256316
• LogD (pH = 7.4): 3.7740552
• Log P: 3.7763267
• 摩尔折射率: 113.8939 cm^3
• 极化性: 42.27928 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.52
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3