2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 847643
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(Cc2ncc[nH]2)C)cc(c1)OC
• InChI: InChI=1S/C20H27N5O4/c1-24(13-18-21-4-5-22-18)19(26)11-17-20(27)23-6-7-25(17)12-14-8-15(28-2)10-16(9-14)29-3/h4-5,8-10,17H,6-7,11-13H2,1-3H3,(H,21,22)(H,23,27)
• InChIKey: XEIUOORPSKPLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.580189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6010026
• LogD (pH = 7.4): -0.46898347
• Log P: -0.43097675
• 摩尔折射率: 107.4009 cm^3
• 极化性: 41.59574 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: 0.84
• LOG S: -0.32
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 6