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

• ChemBase编号: 786375
• 分子式: C16H23ClFN3O
• 平均质量: 327.8247232
• 单一同位素质量: 327.15136827
• SMILES: N1(c2cc(c(cc2)F)Cl)CCN(CC2(O)CNCCC2)CC1
• Canonical SMILES: Clc1cc(ccc1F)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C16H23ClFN3O/c17-14-10-13(2-3-15(14)18)21-8-6-20(7-9-21)12-16(22)4-1-5-19-11-16/h2-3,10,19,22H,1,4-9,11-12H2
• InChIKey: ARGBLIMKTVPUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl}piperidin-3-ol
• 别名: 3-{[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• 摩尔折射率: 87.6754 cm^3
• 极化性: 33.675766 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.050351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4627843
• LogD (pH = 7.4): -0.44958073
• Log P: 2.0099838

Provided by Chembridge

• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -2.83