(1-{[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 520568
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1nc(cn1CC1CCN(c2nc3c(c(c2)C)ccc(c3)F)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C19H22FN5O/c1-13-8-19(21-18-9-15(20)2-3-17(13)18)24-6-4-14(5-7-24)10-25-11-16(12-26)22-23-25/h2-3,8-9,11,14,26H,4-7,10,12H2,1H3
• InChIKey: KOLNOIIIFWPHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(7-fluoro-4-methyl-2-quinolinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4731922
• LogD (pH = 7.4): 3.1017425
• Log P: 3.1211147
• 摩尔折射率: 109.8721 cm^3
• 极化性: 37.715492 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.37
• LOG S: -3.81
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4