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

• ChemBase编号: 565855
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C21H29N5O4/c1-24-9-7-22-19(24)14-25(2)20(27)12-16-21(28)23-8-10-26(16)13-15-5-6-17(29-3)18(11-15)30-4/h5-7,9,11,16H,8,10,12-14H2,1-4H3,(H,23,28)
• InChIKey: QGGNTWDEWJAPTL-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-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.734928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3089571
• LogD (pH = 7.4): -0.23883268
• Log P: -0.20730066
• 摩尔折射率: 112.2976 cm^3
• 极化性: 43.353214 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.35
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6