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

• ChemBase编号: 413579
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCCCC1)CCO)c1cc(F)ccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O/c23-19-5-4-8-21(13-19)27-16-18(14-24-27)15-25-10-11-26(22(17-25)9-12-28)20-6-2-1-3-7-20/h4-5,8,13-14,16,20,22,28H,1-3,6-7,9-12,15,17H2
• InChIKey: SFQFEAOEZWLWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclohexyl-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): -0.10524355
• LogD (pH = 7.4): 1.3259174
• Log P: 3.219178
• 摩尔折射率: 111.071 cm^3
• 极化性: 43.207626 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: 4.33
• LOG S: -3.3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6