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

• ChemBase编号: 416638
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C22H31N5O4/c1-5-26-11-9-23-19(26)15-25(2)20(28)13-17-22(29)24-10-12-27(17)14-16-7-6-8-18(30-3)21(16)31-4/h6-9,11,17H,5,10,12-15H2,1-4H3,(H,24,29)
• InChIKey: VVSRVLLGRWBYSO-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-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.783646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8439544
• LogD (pH = 7.4): 0.122684054
• Log P: 0.14950728
• 摩尔折射率: 117.0462 cm^3
• 极化性: 45.18877 Å^3
• 极化表面积: 88.93 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: 1
• Log P: 1.04
• LOG S: -1.72
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6