2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(2-acetamidophenyl)acetamide

• ChemBase编号: 564555
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: C1(CCN(CC(=O)Nc2c(NC(=O)C)cccc2)CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClN3O3/c1-15(26)23-18-4-2-3-5-19(18)24-20(27)14-25-12-10-21(28,11-13-25)16-6-8-17(22)9-7-16/h2-9,28H,10-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: BGMUFEOUPJMSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(2-acetamidophenyl)acetamide
• IUPAC传统名: 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(2-acetamidophenyl)acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.312411
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.67551905
• LogD (pH = 7.4): 1.829612
• Log P: 1.9105111
• 摩尔折射率: 112.2443 cm^3
• 极化性: 42.17738 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.8
• LOG S: -3.67
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5