2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 612064
• 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(Cc1ncc[nH]1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C20H27N5O4/c1-24(13-18-21-6-7-22-18)19(26)11-15-20(27)23-8-9-25(15)12-14-4-5-16(28-2)17(10-14)29-3/h4-7,10,15H,8-9,11-13H2,1-3H3,(H,21,22)(H,23,27)
• InChIKey: CMLLRGFTMBDPJI-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-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.572875
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6164484
• LogD (pH = 7.4): -0.46965083
• Log P: -0.43097675
• 摩尔折射率: 107.4009 cm^3
• 极化性: 41.59718 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: -1.47
• LOG S: -2.18
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 8