(4-methyl-5-{[1-(quinoline-2-carbonyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 485267
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)c2nc3c(cc2)cccc3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-24-18(22-23-19(24)13-26)12-14-8-10-25(11-9-14)20(27)17-7-6-15-4-2-3-5-16(15)21-17/h2-7,14,26H,8-13H2,1H3
• InChIKey: WCRBHEYMGIBXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-5-{[1-(quinoline-2-carbonyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-methyl-5-{[1-(quinoline-2-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-yl)methanol
• 别名: (4-methyl-5-{[1-(quinolin-2-ylcarbonyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8463759
• LogD (pH = 7.4): 0.8466787
• Log P: 0.84668267
• 摩尔折射率: 103.5017 cm^3
• 极化性: 39.77114 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.64
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4