1-(1-hydroxy-1-phenylpropan-2-yl)-4-(phenylamino)piperidin-2-one

• ChemBase编号: 804699
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(CCN(C(=O)C1)C(C(c1ccccc1)O)C)Nc1ccccc1
• Canonical SMILES: OC(C(N1CCC(CC1=O)Nc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-15(20(24)16-8-4-2-5-9-16)22-13-12-18(14-19(22)23)21-17-10-6-3-7-11-17/h2-11,15,18,20-21,24H,12-14H2,1H3
• InChIKey: YKGWVPYIUSCMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-hydroxy-1-phenylpropan-2-yl)-4-(phenylamino)piperidin-2-one
• IUPAC传统名: 1-(1-hydroxy-1-phenylpropan-2-yl)-4-(phenylamino)piperidin-2-one
• 别名: 1-(2-HYDROXY-1-METHYL-2-PHENYL-ETHYL)-4-PHENYLAMINO-PIPERIDIN-2-ONE

理论计算性质

• Acid pKa: 13.862825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2094457
• LogD (pH = 7.4): 2.2596648
• Log P: 2.2603445
• 摩尔折射率: 96.2119 cm^3
• 极化性: 36.895325 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%