8-fluoro-2-({3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 377076
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: n1c(onc1C(C)C)C1CN(Cc2nc3c(c(c2)O)cccc3F)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN(C1)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C20H23FN4O2/c1-12(2)19-23-20(27-24-19)13-5-4-8-25(10-13)11-14-9-17(26)15-6-3-7-16(21)18(15)22-14/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H,22,26)
• InChIKey: IMYMASDLCHCTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.974206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7976527
• LogD (pH = 7.4): 4.0590377
• Log P: 4.1760836
• 摩尔折射率: 100.7219 cm^3
• 极化性: 39.122574 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.55
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4