N-(3,5-dimethylphenyl)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 337113
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H28N2O3/c1-15-10-16(2)12-19(11-15)24-23(27)25-9-5-6-18(14-25)22(26)21-8-7-20(28-4)13-17(21)3/h7-8,10-13,18H,5-6,9,14H2,1-4H3,(H,24,27)
• InChIKey: XPBHYXIHKSTQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-3-(4-methoxy-2-methylbenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.690613
• LogD (pH = 7.4): 4.6906123
• Log P: 4.690613
• 摩尔折射率: 113.0229 cm^3
• 极化性: 42.27846 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3