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

• ChemBase编号: 441493
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1C(F)(F)F)C)CN1CCCCC1=O
• InChI: InChI=1S/C16H19F3N2O2/c1-20(15(23)11-21-9-5-4-8-14(21)22)10-12-6-2-3-7-13(12)16(17,18)19/h2-3,6-7H,4-5,8-11H2,1H3
• InChIKey: BFEDXUKQOGMMTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.465805
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8093498
• LogD (pH = 7.4): 1.8093499
• Log P: 1.8093499
• 摩尔折射率: 80.0421 cm^3
• 极化性: 29.72721 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.79
• LOG S: -3.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5