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

• ChemBase编号: 700334
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)Nc1cc(c(cc1)C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H31N3O3/c1-17-7-9-21(15-18(17)2)26-24(29)27-13-11-19(12-14-27)8-10-23(28)25-20-5-4-6-22(16-20)30-3/h4-7,9,15-16,19H,8,10-14H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: PBKHOLCGJSPLET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.493542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.334517
• LogD (pH = 7.4): 4.3345165
• Log P: 4.334517
• 摩尔折射率: 121.772 cm^3
• 极化性: 45.341816 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.53
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5