3-(5,6-dimethylpyridin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 530652
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)ccc(c1C)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(c(n1)C)C
• InChI: InChI=1S/C20H26N2O/c1-14-6-9-20(22-15(14)2)17-11-16(12-19(23)13-17)7-8-18-5-3-4-10-21-18/h6,9,11-13,18,21,23H,3-5,7-8,10H2,1-2H3
• InChIKey: HFTREHDEMKGQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5,6-dimethylpyridin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(5,6-dimethylpyridin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(5,6-dimethylpyridin-2-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.592826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8512685
• LogD (pH = 7.4): 1.6745877
• Log P: 3.500063
• 摩尔折射率: 94.6951 cm^3
• 极化性: 38.20102 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -3.32
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4