N-[2-(4-chlorophenyl)ethyl]-2-[2-(pyridin-3-yl)piperidin-1-yl]acetamide

• ChemBase编号: 699703
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: N1(C(c2cnccc2)CCCC1)CC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(CN1CCCCC1c1cccnc1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O/c21-18-8-6-16(7-9-18)10-12-23-20(25)15-24-13-2-1-5-19(24)17-4-3-11-22-14-17/h3-4,6-9,11,14,19H,1-2,5,10,12-13,15H2,(H,23,25)
• InChIKey: WBCXQRONLWZPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[2-(pyridin-3-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[2-(pyridin-3-yl)piperidin-1-yl]acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-(2-pyridin-3-ylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.761917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4208134
• LogD (pH = 7.4): 2.90809
• Log P: 3.118999
• 摩尔折射率: 101.2319 cm^3
• 极化性: 39.459167 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.52
• LOG S: -3.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6