N-[1-(1-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 808987
• 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)C(Cc1ccccc1)O
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C22H28N2O2/c1-2-21(25)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)22(26)17-18-9-5-3-6-10-18/h3-12,20,22,26H,2,13-17H2,1H3
• InChIKey: SFGPUNPRPAPHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: N-[1-(1-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: N-[1-(1-HYDROXY-2-PHENYL-ETHYL)-PIPERIDIN-4-YL]-N-PHENYL-PROPIONAMIDE

登记号

• CAS号: 192385-57-2

理论计算性质

• Acid pKa: 13.488418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3154082
• LogD (pH = 7.4): 2.9151573
• Log P: 3.222573
• 摩尔折射率: 104.6228 cm^3
• 极化性: 40.888206 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: 98%