4-(5-methylpyridin-2-yl)-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 418545
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-15-7-8-18(21-13-15)20(27)9-11-24(12-10-20)19(26)17-14-22-23-25(17)16-5-3-2-4-6-16/h2-8,13-14,27H,9-12H2,1H3
• InChIKey: ZWEOQHSHGMNMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4254925
• LogD (pH = 7.4): 1.5423493
• Log P: 1.5440828
• 摩尔折射率: 102.2648 cm^3
• 极化性: 38.923702 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.44
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3