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

• ChemBase编号: 633802
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C20H27N5O3/c1-23-10-8-21-18(23)14-24(2)19(26)12-16-20(27)22-9-11-25(16)13-15-6-4-5-7-17(15)28-3/h4-8,10,16H,9,11-14H2,1-3H3,(H,22,27)
• InChIKey: GIYIKUAGOBKUTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2906812
• LogD (pH = 7.4): -0.08827417
• Log P: -0.049629405
• 摩尔折射率: 105.8344 cm^3
• 极化性: 40.817123 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -0.04
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6