2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 363468
• 分子式: C19H36N4O
• 平均质量: 336.51534
• 单一同位素质量: 336.28891179
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C19H36N4O/c1-4-5-6-19-20-13-17(21-19)14-22-10-11-23(9-7-16(2)3)18(15-22)8-12-24/h13,16,18,24H,4-12,14-15H2,1-3H3,(H,20,21)
• InChIKey: INDWRPZBPSBWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.285642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5561469
• LogD (pH = 7.4): 0.82609713
• Log P: 2.4780447
• 摩尔折射率: 100.6031 cm^3
• 极化性: 39.476612 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -2.23
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7