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

• ChemBase编号: 635158
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c([nH]nc1c1cc(cc(c1)CCC1NCCCC1)O)N(C)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1n[nH]c(n1)N(C)C
• InChI: InChI=1S/C17H25N5O/c1-22(2)17-19-16(20-21-17)13-9-12(10-15(23)11-13)6-7-14-5-3-4-8-18-14/h9-11,14,18,23H,3-8H2,1-2H3,(H,19,20,21)
• InChIKey: OOHFQPKIIHWLGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243746
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33062673
• LogD (pH = 7.4): 1.0075188
• Log P: 2.411441
• 摩尔折射率: 104.6296 cm^3
• 极化性: 35.557632 Å^3
• 极化表面积: 77.07 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: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -1.94
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5