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

• ChemBase编号: 383577
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c1(c2c(O)cccc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccccc1O
• InChI: InChI=1S/C19H23NO2/c21-17-12-14(8-9-16-5-3-4-10-20-16)11-15(13-17)18-6-1-2-7-19(18)22/h1-2,6-7,11-13,16,20-22H,3-5,8-10H2
• InChIKey: UNWSBMVMSKTAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(2-hydroxyphenyl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 5'-(2-piperidin-2-ylethyl)biphenyl-2,3'-diol

理论计算性质

JChem

• Acid pKa: 9.371708
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.991181
• LogD (pH = 7.4): 1.6119864
• Log P: 3.0603251
• 摩尔折射率: 89.5722 cm^3
• 极化性: 36.159245 Å^3
• 极化表面积: 52.49 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: 3
• Log P: 3.42
• LOG S: -2.7
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4