3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 534596
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1c(nccc1)O
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cccnc1O
• InChI: InChI=1S/C19H22N2O3/c22-16-10-7-14(8-11-16)6-9-15-4-1-2-13-21(15)19(24)17-5-3-12-20-18(17)23/h3,5,7-8,10-12,15,22H,1-2,4,6,9,13H2,(H,20,23)
• InChIKey: QPLZSCRLXBYQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}pyridin-2-ol
• 别名: 3-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.3885355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.058655
• LogD (pH = 7.4): 4.0543184
• Log P: 4.0587287
• 摩尔折射率: 92.829 cm^3
• 极化性: 35.234962 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 1.41
• LOG S: -2.2
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4