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

• ChemBase编号: 553367
• 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(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H29N5O4/c1-14-11-23-19(24-14)13-25(2)20(27)10-16-21(28)22-7-8-26(16)12-15-5-6-17(29-3)18(9-15)30-4/h5-6,9,11,16H,7-8,10,12-13H2,1-4H3,(H,22,28)(H,23,24)
• InChIKey: FFDUEPQWSLWYOG-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-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.49082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4836284
• LogD (pH = 7.4): -0.33279458
• Log P: -0.29960656
• 摩尔折射率: 111.9924 cm^3
• 极化性: 43.357983 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: 0.76
• LOG S: -0.72
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 6