2-{1-cyclopentyl-4-[(8-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 414854
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: N1(C(CN(Cc2nc3c(F)cccc3cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H28FN3O/c22-20-7-3-4-16-8-9-17(23-21(16)20)14-24-11-12-25(18-5-1-2-6-18)19(15-24)10-13-26/h3-4,7-9,18-19,26H,1-2,5-6,10-15H2
• InChIKey: PUZGDDAANIQFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(8-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(8-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(8-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): -0.28685036
• LogD (pH = 7.4): 1.2933933
• Log P: 2.9279172
• 摩尔折射率: 101.5074 cm^3
• 极化性: 40.91532 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: -2.25
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5