2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 613433
• 分子式: C19H24FN5O3
• 平均质量: 389.4239632
• 单一同位素质量: 389.18631787
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C19H24FN5O3/c1-24-11-13(10-23-24)9-22-18(26)8-17-19(27)21-5-6-25(17)12-14-3-4-15(28-2)7-16(14)20/h3-4,7,10-11,17H,5-6,8-9,12H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: ORXKMQSTEGNYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.95677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.096169144
• LogD (pH = 7.4): 0.115385346
• Log P: 0.11888403
• 摩尔折射率: 112.879 cm^3
• 极化性: 38.690945 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6