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

• ChemBase编号: 768212
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C(=O)(NC1CCCC1)C(N1CCC(CC1)(c1ccc(cc1)Cl)O)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-14(18(23)21-17-4-2-3-5-17)22-12-10-19(24,11-13-22)15-6-8-16(20)9-7-15/h6-9,14,17,24H,2-5,10-13H2,1H3,(H,21,23)
• InChIKey: LIXFOKQVUWWCIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80385435
• LogD (pH = 7.4): 2.3354814
• Log P: 2.5786984
• 摩尔折射率: 96.73 cm^3
• 极化性: 38.023895 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4