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

• ChemBase编号: 489992
• 分子式: C16H21F2N3O4
• 平均质量: 357.3524464
• 单一同位素质量: 357.15001261
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)CO
• InChI: InChI=1S/C16H21F2N3O4/c17-12-2-1-10(5-13(12)18)7-21-4-3-19-16(25)14(21)6-15(24)20-11(8-22)9-23/h1-2,5,11,14,22-23H,3-4,6-9H2,(H,19,25)(H,20,24)
• InChIKey: ZIWLYKIIJOHNIL-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-(1,3-dihydroxypropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,3-dihydroxypropan-2-yl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.0404215
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.2151217
• LogD (pH = 7.4): -1.0559909
• Log P: -1.0535129
• 摩尔折射率: 85.371 cm^3
• 极化性: 32.750004 Å^3
• 极化表面积: 101.9 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: 4
• Log P: -1.38
• LOG S: -1.94
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7