6-fluoro-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 621419
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: N1(CC(N2CCOCC2)C1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C17H20FN3O2/c18-12-1-2-16-15(7-12)17(22)8-13(19-16)9-20-10-14(11-20)21-3-5-23-6-4-21/h1-2,7-8,14H,3-6,9-11H2,(H,19,22)
• InChIKey: ANJWYEGMSWEJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.943332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7414041
• LogD (pH = 7.4): 1.6374348
• Log P: 1.6812919
• 摩尔折射率: 84.9919 cm^3
• 极化性: 34.21152 Å^3
• 极化表面积: 48.83 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: 0.5
• LOG S: -0.93
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3