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

• ChemBase编号: 424591
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: N1(C(CN(Cc2c(n3nccc3)ccc(c2)F)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C21H29FN4O/c22-18-6-7-21(26-10-3-9-23-26)17(14-18)15-24-11-12-25(19-4-1-2-5-19)20(16-24)8-13-27/h3,6-7,9-10,14,19-20,27H,1-2,4-5,8,11-13,15-16H2
• InChIKey: ZQCHTRZYSDXCQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53608036
• LogD (pH = 7.4): 0.92038786
• Log P: 2.7746093
• 摩尔折射率: 106.47 cm^3
• 极化性: 41.36391 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -2.46
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6