8-fluoro-2-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]quinolin-4-ol

• ChemBase编号: 544095
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2nc3c(c(c2)O)cccc3F)CCC1
• Canonical SMILES: Oc1cc(CN2CCCC(C2)c2nnc3n2cccc3)nc2c1cccc2F
• InChI: InChI=1S/C21H20FN5O/c22-17-7-3-6-16-18(28)11-15(23-20(16)17)13-26-9-4-5-14(12-26)21-25-24-19-8-1-2-10-27(19)21/h1-3,6-8,10-11,14H,4-5,9,12-13H2,(H,23,28)
• InChIKey: TYBCCJCYUBGHQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.983256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6846139
• LogD (pH = 7.4): 2.1522918
• Log P: 2.367432
• 摩尔折射率: 106.3746 cm^3
• 极化性: 40.635307 Å^3
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.96
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3