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

• ChemBase编号: 353855
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: n1c(noc1C1CCN(Cc2nc3c(c(c2)O)cc(cc3)F)CC1)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H23FN4O2/c1-12(2)19-23-20(27-24-19)13-5-7-25(8-6-13)11-15-10-18(26)16-9-14(21)3-4-17(16)22-15/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,22,26)
• InChIKey: SNRLCRGPNNIZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.946679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7951965
• LogD (pH = 7.4): 3.9438527
• Log P: 4.0301437
• 摩尔折射率: 100.8759 cm^3
• 极化性: 39.116653 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: 2.98
• LOG S: -3.44
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4