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

• ChemBase编号: 639711
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1nc(cn1CC1CCN(C(=O)c2nc3c(cc2)cccc3)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O2/c25-13-16-12-24(22-21-16)11-14-7-9-23(10-8-14)19(26)18-6-5-15-3-1-2-4-17(15)20-18/h1-6,12,14,25H,7-11,13H2
• InChIKey: HICHKQGQCMCIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(quinoline-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(quinoline-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(2-quinolinylcarbonyl)-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): 1.4463276
• LogD (pH = 7.4): 1.4463326
• Log P: 1.4463328
• 摩尔折射率: 108.3722 cm^3
• 极化性: 38.00303 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: -0.19
• LOG S: -2.91
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4