2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 600717
• 分子式: C17H20F2N6O2
• 平均质量: 378.3765064
• 单一同位素质量: 378.16158035
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2cc(c(cc2)F)F)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H20F2N6O2/c1-10-22-15(24-23-10)8-21-16(26)7-14-17(27)20-4-5-25(14)9-11-2-3-12(18)13(19)6-11/h2-3,6,14H,4-5,7-9H2,1H3,(H,20,27)(H,21,26)(H,22,23,24)
• InChIKey: XTZCPCUXXOVANS-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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.044407
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.25044203
• LogD (pH = 7.4): 0.38375425
• Log P: 0.39539185
• 摩尔折射率: 94.5417 cm^3
• 极化性: 35.07384 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: -1.23
• LOG S: -2.22
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6