2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-ol

• ChemBase编号: 587075
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(C(c2ccc(c3ncccc3O)cc2)C)CCCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ncccc1O)N1CCCCC1
• InChI: InChI=1S/C18H22N2O/c1-14(20-12-3-2-4-13-20)15-7-9-16(10-8-15)18-17(21)6-5-11-19-18/h5-11,14,21H,2-4,12-13H2,1H3
• InChIKey: DHVYAGKAXOTIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-ol
• IUPAC传统名: 2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-ol
• 别名: 2-[4-(1-piperidin-1-ylethyl)phenyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.989426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23678984
• LogD (pH = 7.4): 1.606717
• Log P: 2.8667371
• 摩尔折射率: 85.7497 cm^3
• 极化性: 34.750584 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.55
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3