N-(4-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 431448
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(c1c(cc(cc1)OC)C)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H28N2O3/c1-16-13-21(28-3)10-11-22(16)23(27)19-5-4-12-25(15-19)14-18-6-8-20(9-7-18)24-17(2)26/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,24,26)
• InChIKey: IWPBKOQUHIGYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(4-methoxy-2-methylbenzoyl)-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.353449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9397882
• LogD (pH = 7.4): 2.711322
• Log P: 3.4913602
• 摩尔折射率: 113.0131 cm^3
• 极化性: 42.82251 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: 3.87
• LOG S: -4.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5