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

• ChemBase编号: 788005
• 分子式: C19H23F2N5O2
• 平均质量: 391.4150264
• 单一同位素质量: 391.18198144
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]cc(n1)C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H23F2N5O2/c1-12-9-23-16(24-12)11-25(2)17(27)8-15-19(28)22-6-7-26(15)10-13-4-3-5-14(20)18(13)21/h3-5,9,15H,6-8,10-11H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: PHQSWZMGUMDIGS-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-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.667378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4720094
• LogD (pH = 7.4): 0.2797561
• Log P: 0.30113983
• 摩尔折射率: 99.4988 cm^3
• 极化性: 37.727875 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.32
• LOG S: -0.97
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6