N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 521114
• 分子式: C17H21F4N3O2
• 平均质量: 375.3611528
• 单一同位素质量: 375.15698981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(C(F)(F)F)cc(c1)F)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F4N3O2/c1-10(2)24-4-3-22-16(26)14(24)8-15(25)23-9-11-5-12(17(19,20)21)7-13(18)6-11/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: LFVUTEJEDLWVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.470232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18012096
• LogD (pH = 7.4): 1.6015881
• Log P: 1.7754536
• 摩尔折射率: 88.0409 cm^3
• 极化性: 32.882133 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: -2.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4