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

• ChemBase编号: 836555
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1nc(cn1CC1CCN(c2c3c(nc(c2)C)cccc3)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-14-10-19(17-4-2-3-5-18(17)20-14)23-8-6-15(7-9-23)11-24-12-16(13-25)21-22-24/h2-5,10,12,15,25H,6-9,11,13H2,1H3
• InChIKey: IKDYMEWFHYMUAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21176335
• LogD (pH = 7.4): 0.8072135
• Log P: 2.001904
• 摩尔折射率: 108.8925 cm^3
• 极化性: 38.061752 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: 2.16
• LOG S: -3.51
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4