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

• ChemBase编号: 616054
• 分子式: C21H21ClF3N3O2
• 平均质量: 439.8585496
• 单一同位素质量: 439.12743927
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(Cl)cccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1ccccc1Cl
• InChI: InChI=1S/C21H21ClF3N3O2/c22-17-8-4-2-5-14(17)12-27-19(29)11-18-20(30)26-9-10-28(18)13-15-6-1-3-7-16(15)21(23,24)25/h1-8,18H,9-13H2,(H,26,30)(H,27,29)
• InChIKey: SIIOSSDAYNBBRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.068372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8635983
• LogD (pH = 7.4): 3.1817486
• Log P: 3.1878865
• 摩尔折射率: 108.0745 cm^3
• 极化性: 40.83524 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.42
• LOG S: -2.43
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6