N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 504006
• 分子式: C17H21F4N3O2
• 平均质量: 375.3611528
• 单一同位素质量: 375.15698981
• SMILES: c1(C(F)(F)F)c(ccc(c1)CNC(=O)CC1N(C(C)C)CCNC1=O)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H21F4N3O2/c1-10(2)24-6-5-22-16(26)14(24)8-15(25)23-9-11-3-4-13(18)12(7-11)17(19,20)21/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: JBLQFKADCGYCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[4-fluoro-3-(trifluoromethyl)benzyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.714303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15908284
• LogD (pH = 7.4): 1.5947148
• Log P: 1.7754536
• 摩尔折射率: 88.0409 cm^3
• 极化性: 32.881786 Å^3
• 极化表面积: 61.44 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: 3.02
• LOG S: -4.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5