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

• ChemBase编号: 520143
• 分子式: C19H23F2N5O2
• 平均质量: 391.4150264
• 单一同位素质量: 391.18198144
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1c(ncc1)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCn1ccnc1C
• InChI: InChI=1S/C19H23F2N5O2/c1-13-22-5-8-25(13)9-6-23-17(27)11-16-19(28)24-7-10-26(16)12-14-3-2-4-15(20)18(14)21/h2-5,8,16H,6-7,9-12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: MKIWIMOCQLXWGD-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-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methylimidazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.638007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83819306
• LogD (pH = 7.4): 0.053734165
• Log P: 0.2969157
• 摩尔折射率: 99.4974 cm^3
• 极化性: 37.727695 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.18
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7