2-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 820986
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c12c(nc(cc2O)CN2CC(c3c(F)cccc3)CC2)ccc(c1)C(=O)N
• Canonical SMILES: Fc1ccccc1C1CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C21H20FN3O2/c22-18-4-2-1-3-16(18)14-7-8-25(11-14)12-15-10-20(26)17-9-13(21(23)27)5-6-19(17)24-15/h1-6,9-10,14H,7-8,11-12H2,(H2,23,27)(H,24,26)
• InChIKey: SGWAGBMIZJDQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6701975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77957195
• LogD (pH = 7.4): 2.3741267
• Log P: 2.7481203
• 摩尔折射率: 101.3831 cm^3
• 极化性: 39.54534 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.92
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4