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

• ChemBase编号: 769411
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: C(=O)(C1CN(Cc2ccc(NC(=O)C)cc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O2/c1-15(25)23-20-9-7-16(8-10-20)13-24-11-3-5-18(14-24)21(26)17-4-2-6-19(22)12-17/h2,4,6-10,12,18H,3,5,11,13-14H2,1H3,(H,23,25)
• InChIKey: PQEGTXWKESAGRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.350653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2080309
• LogD (pH = 7.4): 2.9782426
• Log P: 3.7396548
• 摩尔折射率: 106.3135 cm^3
• 极化性: 40.400913 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: 3.94
• LOG S: -4.47
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5