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

• ChemBase编号: 823870
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C21H29N5O3/c1-14-15(2)18(29-4)6-5-16(14)12-26-10-9-24-21(28)17(26)11-20(27)25(3)13-19-22-7-8-23-19/h5-8,17H,9-13H2,1-4H3,(H,22,23)(H,24,28)
• InChIKey: LAXGUPRWCOKKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(1H-imidazol-2-ylmethyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.587916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0155386
• LogD (pH = 7.4): 0.66385204
• Log P: 0.7535373
• 摩尔折射率: 111.0201 cm^3
• 极化性: 42.583366 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -0.83
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6