2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-ol

• ChemBase编号: 708242
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c2ncccc2O)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncccc1O
• InChI: InChI=1S/C18H22N2O2/c21-16-11-13(6-7-15-4-1-2-8-19-15)10-14(12-16)18-17(22)5-3-9-20-18/h3,5,9-12,15,19,21-22H,1-2,4,6-8H2
• InChIKey: QREMKCZHOBZZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-ol
• IUPAC传统名: 2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-ol
• 别名: 2-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.973197
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.108579345
• LogD (pH = 7.4): 1.1782559
• Log P: 2.3958273
• 摩尔折射率: 87.0433 cm^3
• 极化性: 35.232517 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 3
• Log P: 2.72
• LOG S: -2.11
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4