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

• ChemBase编号: 480699
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H24FN3O/c1-13-4-2-3-7-23(13)16-11-22(12-16)10-15-9-19(24)17-8-14(20)5-6-18(17)21-15/h5-6,8-9,13,16H,2-4,7,10-12H2,1H3,(H,21,24)
• InChIKey: HLJKIMSYOXMYEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.969719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15334223
• LogD (pH = 7.4): 1.862305
• Log P: 2.94799
• 摩尔折射率: 92.4782 cm^3
• 极化性: 37.205273 Å^3
• 极化表面积: 39.6 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: 2.65
• LOG S: -2.86
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3