N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 322338
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(CCC(CC(=O)NCC(c2ccc(cc2)Cl)O)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C17H25ClN2O2/c1-2-20-9-7-13(8-10-20)11-17(22)19-12-16(21)14-3-5-15(18)6-4-14/h3-6,13,16,21H,2,7-12H2,1H3,(H,19,22)
• InChIKey: OWBABUHVDODETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.021698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3008016
• LogD (pH = 7.4): 0.26945347
• Log P: 1.9236058
• 摩尔折射率: 89.7925 cm^3
• 极化性: 35.070568 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6