4-(5-methylpyridin-2-yl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 655094
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H21N5O2/c1-15-2-7-18(21-12-15)20(27)8-10-24(11-9-20)19(26)16-3-5-17(6-4-16)25-13-22-23-14-25/h2-7,12-14,27H,8-11H2,1H3
• InChIKey: AKBDUCMGUCZXPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6031258
• LogD (pH = 7.4): 0.7201166
• Log P: 0.72185177
• 摩尔折射率: 113.8332 cm^3
• 极化性: 38.921726 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: -0.15
• LOG S: -3.03
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3