2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

• ChemBase编号: 610959
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C20H27N5O4/c1-24(13-15-6-7-22-23-15)19(26)11-16-20(27)21-8-9-25(16)12-14-4-5-17(28-2)18(10-14)29-3/h4-7,10,16H,8-9,11-13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: SBEJDTXFGQLUCR-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-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.890505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.733033
• LogD (pH = 7.4): -0.17617238
• Log P: -0.16148804
• 摩尔折射率: 108.684 cm^3
• 极化性: 41.590225 Å^3
• 极化表面积: 99.79 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -0.48
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 6