8-fluoro-2-[({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amino)methyl]quinolin-4-ol

• ChemBase编号: 728034
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: c12nc(cc(c1cccc2F)O)CN(CC1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)CN(Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C20H28FN3O2/c1-23(12-15-5-4-8-24(13-15)9-10-26-2)14-16-11-19(25)17-6-3-7-18(21)20(17)22-16/h3,6-7,11,15H,4-5,8-10,12-14H2,1-2H3,(H,22,25)
• InChIKey: YHPOETAZKYVSDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7652137
• LogD (pH = 7.4): 0.44262955
• Log P: 2.0400543
• 摩尔折射率: 101.4109 cm^3
• 极化性: 40.47039 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7