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

• ChemBase编号: 398156
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(Cc1ncccc1C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ncccc1C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O2/c1-14-5-4-8-24-17(14)13-26(2)19(28)11-18-21(29)25-9-10-27(18)12-15-6-3-7-16(22)20(15)23/h3-8,18H,9-13H2,1-2H3,(H,25,29)
• InChIKey: FFVFFFIAPOOWSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.754505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4004178
• LogD (pH = 7.4): 1.5895283
• Log P: 1.5922941
• 摩尔折射率: 104.9876 cm^3
• 极化性: 39.956078 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.04
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6