4-(5-methylpyridin-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 740279
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H21N5O2/c1-14-2-7-17(21-12-14)20(27)8-10-25(11-9-20)19(26)16-5-3-15(4-6-16)18-22-13-23-24-18/h2-7,12-13,27H,8-11H2,1H3,(H,22,23,24)
• InChIKey: VCSUBRCSMYSOGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6179327
• LogD (pH = 7.4): 1.7317858
• Log P: 1.7373931
• 摩尔折射率: 113.9412 cm^3
• 极化性: 38.916775 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 0.66
• LOG S: -2.41
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3