3-[2-(piperidin-2-yl)ethyl]-5-(quinolin-8-yl)phenol

• ChemBase编号: 861798
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: c1(c2c3ncccc3ccc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C22H24N2O/c25-20-14-16(9-10-19-7-1-2-11-23-19)13-18(15-20)21-8-3-5-17-6-4-12-24-22(17)21/h3-6,8,12-15,19,23,25H,1-2,7,9-11H2
• InChIKey: XHCDZLPSBKKWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-2-yl)ethyl]-5-(quinolin-8-yl)phenol
• IUPAC传统名: 3-[2-(piperidin-2-yl)ethyl]-5-(quinolin-8-yl)phenol
• 别名: 3-(2-piperidin-2-ylethyl)-5-quinolin-8-ylphenol

理论计算性质

JChem

• Acid pKa: 9.693419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4378141
• LogD (pH = 7.4): 2.0024574
• Log P: 3.8975842
• 摩尔折射率: 101.5126 cm^3
• 极化性: 42.29247 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: 3.56
• LOG S: -3.08
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4