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

• ChemBase编号: 482291
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCc1ncccc1C
• InChI: InChI=1S/C21H24F2N4O2/c1-14-4-3-8-24-17(14)7-9-25-19(28)12-18-21(29)26-10-11-27(18)13-15-5-2-6-16(22)20(15)23/h2-6,8,18H,7,9-13H2,1H3,(H,25,28)(H,26,29)
• InChIKey: BWPGSIVWIVUCHL-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-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.571822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3510462
• LogD (pH = 7.4): 1.6018763
• Log P: 1.6056308
• 摩尔折射率: 104.7903 cm^3
• 极化性: 39.957485 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.64
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7