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

• ChemBase编号: 844705
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C20H27N5O4/c1-24-12-15(11-23-24)10-22-19(26)9-16-20(27)21-6-7-25(16)13-14-4-5-17(28-2)18(8-14)29-3/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: XKUQOPXOBJRPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.50292
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.66520756
• LogD (pH = 7.4): -0.19254613
• Log P: -0.18148917
• 摩尔折射率: 119.1258 cm^3
• 极化性: 41.5112 Å^3
• 极化表面积: 97.72 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: 7
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.27
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6