3-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 684525
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c2nc(c(c3cc(cc(c3)CCC3NCCCC3)O)cc2)C)cnnc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(nc1C)n1cnnc1
• InChI: InChI=1S/C21H25N5O/c1-15-20(7-8-21(25-15)26-13-23-24-14-26)17-10-16(11-19(27)12-17)5-6-18-4-2-3-9-22-18/h7-8,10-14,18,22,27H,2-6,9H2,1H3
• InChIKey: QIFZTLLMZICORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.721549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42250565
• LogD (pH = 7.4): 0.15027635
• Log P: 2.0657282
• 摩尔折射率: 118.504 cm^3
• 极化性: 41.905304 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.59
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5