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

• ChemBase编号: 316274
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: c1(c2c(nc(cc2)C)C)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H26N2O/c1-14-6-9-20(15(2)22-14)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: BBFKMPBVJPAGMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.713018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38826552
• LogD (pH = 7.4): 0.862224
• Log P: 2.7952585
• 摩尔折射率: 94.6174 cm^3
• 极化性: 38.198692 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: 4.08
• LOG S: -3.36
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4