N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 801075
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(CC)N(c1ccccc1)C1CCN(CC1)CCc1ccc(cc1)O
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H28N2O2/c1-2-22(26)24(19-6-4-3-5-7-19)20-13-16-23(17-14-20)15-12-18-8-10-21(25)11-9-18/h3-11,20,25H,2,12-17H2,1H3
• InChIKey: LCMFYINHURKMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: N-{1-[2-(4-Hydroxy-phenyl)-ethyl]-piperidin-4-yl}-N-phenyl-propionamide

登记号

• CAS号: 76107-53-4

理论计算性质

• Acid pKa: 10.265357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5334683
• LogD (pH = 7.4): 2.255871
• Log P: 3.330571
• 摩尔折射率: 105.4634 cm^3
• 极化性: 40.87312 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%