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

• ChemBase编号: 592500
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c2ncc(c3cc(cc(c3)CCC3NCCCC3)O)cc2C)cnnc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cnc(c(c1)C)n1cnnc1
• InChI: InChI=1S/C21H25N5O/c1-15-8-18(12-23-21(15)26-13-24-25-14-26)17-9-16(10-20(27)11-17)5-6-19-4-2-3-7-22-19/h8-14,19,22,27H,2-7H2,1H3
• InChIKey: RBZSTVVCCMDHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[5-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: 9.720567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.026850952
• LogD (pH = 7.4): 0.5326728
• Log P: 2.4472456
• 摩尔折射率: 118.9537 cm^3
• 极化性: 41.905334 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