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

• ChemBase编号: 526936
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C19H34N4O/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/h7,13,18,24H,4-6,8-12,14-15H2,1-3H3,(H,20,21)
• InChIKey: VBXQRPPKBJFTBL-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-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.285622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1208662
• LogD (pH = 7.4): 1.3959589
• Log P: 2.2283728
• 摩尔折射率: 101.2991 cm^3
• 极化性: 39.23791 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -2.29
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7