2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 357085
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C20H32N4O2/c1-3-4-5-20-21-12-17(22-20)13-23-9-10-24(18(14-23)8-11-25)15-19-7-6-16(2)26-19/h6-7,12,18,25H,3-5,8-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: ZGRUDWLMTOMWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.28562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3253411
• LogD (pH = 7.4): 1.3211464
• Log P: 1.8514078
• 摩尔折射率: 104.3341 cm^3
• 极化性: 40.32499 Å^3
• 极化表面积: 68.53 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: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -2.47
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 7