2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 497021
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(N(CCC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C21H31FN4O/c1-17(2)6-10-25-12-11-24(16-20(25)7-13-27)15-18-14-19(22)4-5-21(18)26-9-3-8-23-26/h3-5,8-9,14,17,20,27H,6-7,10-13,15-16H2,1-2H3
• InChIKey: LXPXTBOHLZRVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24628578
• LogD (pH = 7.4): 1.2617749
• Log P: 3.0308256
• 摩尔折射率: 108.479 cm^3
• 极化性: 42.093258 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -2.69
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7