N-(3-acetylphenyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 403081
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H28N2O4/c1-15-11-20(12-16(2)23(15)30-4)22(28)19-8-6-10-26(14-19)24(29)25-21-9-5-7-18(13-21)17(3)27/h5,7,9,11-13,19H,6,8,10,14H2,1-4H3,(H,25,29)
• InChIKey: GMMUTTJIZVOAPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.118629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.734839
• LogD (pH = 7.4): 3.7348382
• Log P: 3.734839
• 摩尔折射率: 118.3845 cm^3
• 极化性: 44.25278 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.93
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4