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

• ChemBase编号: 662640
• 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)NCCn1nccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCn1cccn1
• InChI: InChI=1S/C20H27N5O4/c1-28-17-6-3-5-15(19(17)29-2)14-24-11-8-22-20(27)16(24)13-18(26)21-9-12-25-10-4-7-23-25/h3-7,10,16H,8-9,11-14H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: ZEMZDVMHHGQLFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.685307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5182744
• LogD (pH = 7.4): -0.11287782
• Log P: -0.104241416
• 摩尔折射率: 118.6022 cm^3
• 极化性: 41.592846 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.13
• LOG S: -0.8
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7