N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 851354
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)CC2N(CC(C)C)CCNC2=O)cccc1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1ccccc1n1ccnc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)14-25-10-8-23-21(28)19(25)12-20(27)24-13-17-6-4-5-7-18(17)26-11-9-22-16(26)3/h4-7,9,11,15,19H,8,10,12-14H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: WTGZWZDHZXBDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.261277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7757839
• LogD (pH = 7.4): 0.6554334
• Log P: 1.1120526
• 摩尔折射率: 118.8167 cm^3
• 极化性: 42.646107 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.76
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7