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

• ChemBase编号: 761440
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c2c(c3cc(cc(c3)CCC3NCCCC3)O)cc(cn2)C)cnnc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C21H25N5O/c1-15-8-20(21(23-12-15)26-13-24-25-14-26)17-9-16(10-19(27)11-17)5-6-18-4-2-3-7-22-18/h8-14,18,22,27H,2-7H2,1H3
• InChIKey: OAOJNEIDHZMGDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

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

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.677202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03032843
• LogD (pH = 7.4): 0.54082996
• Log P: 2.4242835
• 摩尔折射率: 118.9537 cm^3
• 极化性: 41.90936 Å^3
• 极化表面积: 75.86 Å^2