2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 342787
• 分子式: C19H23F4N3O2
• 平均质量: 401.3984328
• 单一同位素质量: 401.17263987
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(C(F)(F)F)cc(c1)F)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F4N3O2/c20-14-8-12(7-13(9-14)19(21,22)23)11-25-17(27)10-16-18(28)24-5-6-26(16)15-3-1-2-4-15/h7-9,15-16H,1-6,10-11H2,(H,24,28)(H,25,27)
• InChIKey: UXAQXCVUIXBIKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.522101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3295124
• LogD (pH = 7.4): 1.9800457
• Log P: 2.3567724
• 摩尔折射率: 95.2867 cm^3
• 极化性: 35.804726 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: 3.5
• LOG S: -3.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5