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

• ChemBase编号: 763874
• 分子式: C20H26FN5O3
• 平均质量: 403.4505432
• 单一同位素质量: 403.20196794
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H26FN5O3/c1-25(7-5-14-11-23-24-12-14)19(27)10-18-20(28)22-6-8-26(18)13-15-3-4-16(29-2)9-17(15)21/h3-4,9,11-12,18H,5-8,10,13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: AWSXUSQKOHQCQW-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-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.10148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2514779
• LogD (pH = 7.4): 0.5031679
• Log P: 0.50754523
• 摩尔折射率: 107.3147 cm^3
• 极化性: 40.60002 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -1.04
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7