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

• ChemBase编号: 716861
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n1c(noc1C)CC1CCN(Cc2nc3c(c(c2)O)cccc3F)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H21FN4O2/c1-12-21-18(23-26-12)9-13-5-7-24(8-6-13)11-14-10-17(25)15-3-2-4-16(20)19(15)22-14/h2-4,10,13H,5-9,11H2,1H3,(H,22,25)
• InChIKey: CFSHMOQTVMPXBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.97333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7027272
• LogD (pH = 7.4): 2.9296339
• Log P: 3.036021
• 摩尔折射率: 96.2496 cm^3
• 极化性: 37.285942 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: 2.4
• LOG S: -2.84
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4