4-{4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl}butan-1-ol

• ChemBase编号: 386528
• 分子式: C15H22ClFN2O
• 平均质量: 300.7993832
• 单一同位素质量: 300.14046923
• SMILES: N1(Cc2cc(c(cc2)Cl)F)CCN(CC1)CCCCO
• Canonical SMILES: OCCCCN1CCN(CC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H22ClFN2O/c16-14-4-3-13(11-15(14)17)12-19-8-6-18(7-9-19)5-1-2-10-20/h3-4,11,20H,1-2,5-10,12H2
• InChIKey: DSAAJLSAVOWJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl}butan-1-ol
• IUPAC传统名: 4-{4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl}butan-1-ol
• 别名: 4-[4-(4-chloro-3-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): -0.31864232
• LogD (pH = 7.4): 1.4533603
• Log P: 2.395729
• 摩尔折射率: 81.4743 cm^3
• 极化性: 31.401634 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: 1.57
• LOG S: -1.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6