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

• ChemBase编号: 634396
• 分子式: C21H30F2N4O
• 平均质量: 392.4859064
• 单一同位素质量: 392.23876804
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C21H30F2N4O/c1-2-3-4-21-24-12-17(25-21)14-26-8-9-27(18(15-26)7-10-28)13-16-5-6-19(22)20(23)11-16/h5-6,11-12,18,28H,2-4,7-10,13-15H2,1H3,(H,24,25)
• InChIKey: JNOMPGRPDZYKIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.285619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70475155
• LogD (pH = 7.4): 2.6637957
• Log P: 2.8770037
• 摩尔折射率: 107.2263 cm^3
• 极化性: 41.024513 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: 3.68
• LOG S: -3.06
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7