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

• ChemBase编号: 708709
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)OC)OC)CCC1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-14-17(22)7-4-8-18(14)24-21(26)25-11-5-6-16(13-25)23-15-9-10-19(27-2)20(12-15)28-3/h4,7-10,12,16,23H,5-6,11,13H2,1-3H3,(H,24,26)
• InChIKey: OWEUYSFDMWQMTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2983675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6821737
• LogD (pH = 7.4): 3.8640554
• Log P: 3.8669498
• 摩尔折射率: 113.6575 cm^3
• 极化性: 42.397495 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: -5.57
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3