N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 519357
• 分子式: C15H16ClF3N2O2
• 平均质量: 348.7479496
• 单一同位素质量: 348.0852401
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H16ClF3N2O2/c16-12-5-4-11(15(17,18)19)7-10(12)8-20-13(22)9-21-6-2-1-3-14(21)23/h4-5,7H,1-3,6,8-9H2,(H,20,22)
• InChIKey: BVWMAIBXBXCWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[2-chloro-5-(trifluoromethyl)benzyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.928077
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1897185
• LogD (pH = 7.4): 2.1897173
• Log P: 2.1897185
• 摩尔折射率: 79.9502 cm^3
• 极化性: 29.890463 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: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5