2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 563824
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(CC(=O)N(Cc2nc(c[nH]2)C)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]cc(n1)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-14-12-23-19(24-14)13-25(2)20(27)11-18-21(28)22-7-8-26(18)17-9-15-5-3-4-6-16(15)10-17/h3-6,12,17-18H,7-11,13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: DJJRGEIZWXWGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.736734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8209618
• LogD (pH = 7.4): 0.17267413
• Log P: 0.40405273
• 摩尔折射率: 106.8008 cm^3
• 极化性: 41.093765 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.18
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5