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

• ChemBase编号: 643053
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H28FN3O/c22-17-6-8-21-16(13-17)5-7-18(23-21)14-24-10-11-25(19-3-1-2-4-19)20(15-24)9-12-26/h5-8,13,19-20,26H,1-4,9-12,14-15H2
• InChIKey: XFRDXLJHQSOANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-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): -0.2929157
• LogD (pH = 7.4): 1.282059
• Log P: 2.9279172
• 摩尔折射率: 101.5074 cm^3
• 极化性: 40.909126 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: 3.47
• LOG S: -2.41
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5