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

• ChemBase编号: 775238
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C22H25ClN2O2/c1-15-12-19(23)7-10-21(15)22(27)18-4-3-11-25(14-18)13-17-5-8-20(9-6-17)24-16(2)26/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: WPDVQNFGRIWVHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.352358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7286826
• LogD (pH = 7.4): 3.4983501
• Log P: 4.253076
• 摩尔折射率: 111.3547 cm^3
• 极化性: 42.168686 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5