2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-fluorophenyl)ethyl]acetamide

• ChemBase编号: 376787
• 分子式: C21H22F3N3O2
• 平均质量: 405.4134896
• 单一同位素质量: 405.16641162
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(F)cccc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCCc1ccccc1F
• InChI: InChI=1S/C21H22F3N3O2/c22-16-4-2-1-3-15(16)7-8-25-20(28)12-19-21(29)26-9-10-27(19)13-14-5-6-17(23)18(24)11-14/h1-6,11,19H,7-10,12-13H2,(H,25,28)(H,26,29)
• InChIKey: VXJSLYNVFWSDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-fluorophenyl)ethyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.21199
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2474415
• LogD (pH = 7.4): 2.420009
• Log P: 2.4227602
• 摩尔折射率: 102.7002 cm^3
• 极化性: 38.80385 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: 3.35
• LOG S: -3.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7