4-{4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl}butan-1-ol

• ChemBase编号: 455355
• 分子式: C15H22ClFN2O
• 平均质量: 300.7993832
• 单一同位素质量: 300.14046923
• SMILES: c1(CN2CCN(CC2)CCCCO)c(ccc(c1)Cl)F
• Canonical SMILES: OCCCCN1CCN(CC1)Cc1cc(Cl)ccc1F
• InChI: InChI=1S/C15H22ClFN2O/c16-14-3-4-15(17)13(11-14)12-19-8-6-18(7-9-19)5-1-2-10-20/h3-4,11,20H,1-2,5-10,12H2
• InChIKey: JQOLAUPOBGOMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl}butan-1-ol
• IUPAC传统名: 4-{4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl}butan-1-ol
• 别名: 4-[4-(5-chloro-2-fluorobenzyl)piperazin-1-yl]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20063177
• LogD (pH = 7.4): 1.5729258
• Log P: 2.395729
• 摩尔折射率: 81.4743 cm^3
• 极化性: 31.371244 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.59
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6