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

• ChemBase编号: 680298
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)cccc1C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cccc(n1)C
• InChI: InChI=1S/C19H24N2O/c1-14-5-4-7-19(21-14)16-11-15(12-18(22)13-16)8-9-17-6-2-3-10-20-17/h4-5,7,11-13,17,20,22H,2-3,6,8-10H2,1H3
• InChIKey: ATDYOWPWZYUHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.587944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46336943
• LogD (pH = 7.4): 1.1647489
• Log P: 2.9841168
• 摩尔折射率: 89.6539 cm^3
• 极化性: 36.436268 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: 3.57
• LOG S: -2.82
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4