N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 607378
• 分子式: C16H18F4N2O2
• 平均质量: 346.3199328
• 单一同位素质量: 346.13044071
• SMILES: C(c1c(CNC(=O)CCN2C(=O)CCCC2)cc(cc1)F)(F)(F)F
• Canonical SMILES: O=C(NCc1cc(F)ccc1C(F)(F)F)CCN1CCCCC1=O
• InChI: InChI=1S/C16H18F4N2O2/c17-12-4-5-13(16(18,19)20)11(9-12)10-21-14(23)6-8-22-7-2-1-3-15(22)24/h4-5,9H,1-3,6-8,10H2,(H,21,23)
• InChIKey: FJWUKONGBZJOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.254001
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9653884
• LogD (pH = 7.4): 1.965388
• Log P: 1.9653884
• 摩尔折射率: 80.0612 cm^3
• 极化性: 29.555437 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6