N-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 511111
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c1(C(=O)C2CN(Cc3ccc(NC(=O)C)cc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H30N2O3/c1-16-12-21(13-17(2)24(16)29-4)23(28)20-6-5-11-26(15-20)14-19-7-9-22(10-8-19)25-18(3)27/h7-10,12-13,20H,5-6,11,14-15H2,1-4H3,(H,25,27)
• InChIKey: MEARVJWBQVXWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.353258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3785852
• LogD (pH = 7.4): 3.1526723
• Log P: 4.0047817
• 摩尔折射率: 118.0543 cm^3
• 极化性: 44.588833 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5