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

• ChemBase编号: 459339
• 分子式: C20H26F3N3O2
• 平均质量: 397.4345496
• 单一同位素质量: 397.19771175
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCCC1
• InChI: InChI=1S/C20H26F3N3O2/c21-20(22,23)16-9-5-4-6-14(16)13-26-11-10-24-19(28)17(26)12-18(27)25-15-7-2-1-3-8-15/h4-6,9,15,17H,1-3,7-8,10-13H2,(H,24,28)(H,25,27)
• InChIKey: LCFWTKVXUUNAHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.765689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.345841
• LogD (pH = 7.4): 2.6528852
• Log P: 2.6586392
• 摩尔折射率: 99.6713 cm^3
• 极化性: 37.824116 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: 3.81
• LOG S: -2.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5