2-{1-cyclohexyl-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 739957
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H30FN3O/c23-18-7-9-22-17(14-18)6-8-19(24-22)15-25-11-12-26(21(16-25)10-13-27)20-4-2-1-3-5-20/h6-9,14,20-21,27H,1-5,10-13,15-16H2
• InChIKey: XSDSFZRKNQWATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(6-fluoro-2-quinolinyl)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): 0.063860245
• LogD (pH = 7.4): 1.5235155
• Log P: 3.3724859
• 摩尔折射率: 106.1084 cm^3
• 极化性: 42.75342 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -2.88
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5