2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 697616
• 分子式: C15H16ClF4N3O2
• 平均质量: 381.7530528
• 单一同位素质量: 381.08671733
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCC(F)(F)F
• InChI: InChI=1S/C15H16ClF4N3O2/c16-10-2-1-3-11(17)9(10)7-23-5-4-21-14(25)12(23)6-13(24)22-8-15(18,19)20/h1-3,12H,4-8H2,(H,21,25)(H,22,24)
• InChIKey: FCJHDSDSIHASNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.753759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5949746
• LogD (pH = 7.4): 1.6653423
• Log P: 1.6833631
• 摩尔折射率: 83.1547 cm^3
• 极化性: 31.284458 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: 3.04
• LOG S: -2.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5