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

• ChemBase编号: 624723
• 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)OC)OC)CCC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15-7-8-17(12-16(15)2)24-22(26)25-11-5-6-19(14-25)23-18-9-10-20(27-3)21(13-18)28-4/h7-10,12-13,19,23H,5-6,11,14H2,1-4H3,(H,24,26)
• InChIKey: ALPSYMAYCMCSAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.793703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5915506
• LogD (pH = 7.4): 3.7734325
• Log P: 3.7763267
• 摩尔折射率: 113.8939 cm^3
• 极化性: 42.27937 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: 3.78
• LOG S: -5.6
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3