8-fluoro-2-{[2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 477695
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: N1(C(c2cnccc2)CCC1)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CN1CCCC1c1cccnc1)cc2O
• InChI: InChI=1S/C19H18FN3O/c20-16-6-1-5-15-18(24)10-14(22-19(15)16)12-23-9-3-7-17(23)13-4-2-8-21-11-13/h1-2,4-6,8,10-11,17H,3,7,9,12H2,(H,22,24)
• InChIKey: UIBRGBRMQJGZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.970169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8435162
• LogD (pH = 7.4): 2.8984034
• Log P: 2.965271
• 摩尔折射率: 89.864 cm^3
• 极化性: 35.896683 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -1.36
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3