2-[4-(hydroxymethyl)phenyl]-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 540207
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C22H27NO3/c24-16-19-6-4-18(5-7-19)15-22(26)23-14-2-1-3-20(23)11-8-17-9-12-21(25)13-10-17/h4-7,9-10,12-13,20,24-25H,1-3,8,11,14-16H2
• InChIKey: TYURVNGOXFNWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-[2-(1-{[4-(hydroxymethyl)phenyl]acetyl}-2-piperidinyl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.505601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.548282
• LogD (pH = 7.4): 3.5449522
• Log P: 3.5483248
• 摩尔折射率: 103.5588 cm^3
• 极化性: 40.034367 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.79
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6