6-fluoro-2-{[4-(1-methoxypropan-2-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 586449
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: c12c(nc(cc1O)CN1CCC(CC1)C(COC)C)ccc(c2)F
• Canonical SMILES: COCC(C1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C19H25FN2O2/c1-13(12-24-2)14-5-7-22(8-6-14)11-16-10-19(23)17-9-15(20)3-4-18(17)21-16/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3,(H,21,23)
• InChIKey: YFECFYIBVXTAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[4-(1-methoxypropan-2-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[4-(1-methoxypropan-2-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[4-(2-methoxy-1-methylethyl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.97414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2077286
• LogD (pH = 7.4): 2.8072078
• Log P: 3.1462803
• 摩尔折射率: 92.6402 cm^3
• 极化性: 37.095192 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.23
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5