2-(1-cyclopentyl-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 382569
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O/c22-18-5-3-4-16(12-18)21-17(13-23-24-21)14-25-9-10-26(19-6-1-2-7-19)20(15-25)8-11-27/h3-5,12-13,19-20,27H,1-2,6-11,14-15H2,(H,23,24)
• InChIKey: FOOQWQPOHRMMBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29666317
• LogD (pH = 7.4): 1.1400152
• Log P: 3.0260503
• 摩尔折射率: 106.5599 cm^3
• 极化性: 42.046585 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -2.22
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6