1-(1-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 419770
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(Cc2nc3c(F)cccc3cc2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2)O
• InChI: InChI=1S/C20H24FN5O/c1-14(27)11-17-13-26(24-23-17)18-7-9-25(10-8-18)12-16-6-5-15-3-2-4-19(21)20(15)22-16/h2-6,13-14,18,27H,7-12H2,1H3
• InChIKey: JGSIADKMYAGHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 1-(1-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 1-(1-{1-[(8-fluoro-2-quinolinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 15.265015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3626528
• LogD (pH = 7.4): 1.8850573
• Log P: 2.1210477
• 摩尔折射率: 112.4095 cm^3
• 极化性: 39.952435 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.47
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5