8-fluoro-2-({4-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 722751
• 分子式: C17H21FN2OS
• 平均质量: 320.4248432
• 单一同位素质量: 320.13586252
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H21FN2OS/c1-22-11-12-5-7-20(8-6-12)10-13-9-16(21)14-3-2-4-15(18)17(14)19-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,19,21)
• InChIKey: UOTOABYZUYNYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({4-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({4-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-({4-[(methylthio)methyl]piperidin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.975953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9543576
• LogD (pH = 7.4): 3.272139
• Log P: 3.4099448
• 摩尔折射率: 89.419 cm^3
• 极化性: 35.788628 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.5
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4