N-(4-methoxy-2-methylphenyl)-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 770939
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C24H31N3O4/c1-17-15-21(31-3)8-9-22(17)26-24(29)27-13-11-18(12-14-27)7-10-23(28)25-19-5-4-6-20(16-19)30-2/h4-6,8-9,15-16,18H,7,10-14H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: PULBWDGPQVDBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-4-{3-[(3-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.659361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6634243
• LogD (pH = 7.4): 3.663424
• Log P: 3.6634243
• 摩尔折射率: 123.194 cm^3
• 极化性: 46.10085 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -5.89
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5