N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 708872
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(cnc1)CNC(=O)CC1N(CC(C)C)CCNC1=O)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1cncn1CC(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-13(2)10-22-6-5-20-18(25)16(22)7-17(24)21-9-15-8-19-12-23(15)11-14(3)4/h8,12-14,16H,5-7,9-11H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: AJVCDGYOHLYFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}acetamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.051692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.929561
• LogD (pH = 7.4): 0.13240522
• Log P: 0.4953337
• 摩尔折射率: 97.9008 cm^3
• 极化性: 37.907967 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8