3-hydroxy-1-(2-phenylethyl)-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 564623
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(=O)C(CNC(c2ccccc2)(C)C)(O)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNC(c1ccccc1)(C)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-22(2,20-12-7-4-8-13-20)24-18-23(27)15-9-16-25(21(23)26)17-14-19-10-5-3-6-11-19/h3-8,10-13,24,27H,9,14-18H2,1-2H3
• InChIKey: AXIQBLPGFQOUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-3-{[(1-methyl-1-phenylethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35946646
• LogD (pH = 7.4): 1.8777708
• Log P: 3.3638833
• 摩尔折射率: 108.9741 cm^3
• 极化性: 42.82224 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7