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

• ChemBase编号: 596650
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H27N5O3/c1-24(8-6-16-12-22-23-13-16)19(26)11-18-20(27)21-7-9-25(18)14-15-4-3-5-17(10-15)28-2/h3-5,10,12-13,18H,6-9,11,14H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: VYEQNNVCLZRWSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.751221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4356721
• LogD (pH = 7.4): 0.33665976
• Log P: 0.3648433
• 摩尔折射率: 107.0983 cm^3
• 极化性: 40.890446 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: 1.17
• LOG S: -0.85
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7