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

• ChemBase编号: 574005
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(=O)C(CNC2(CC2)c2ccccc2)(O)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1(CC1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-21-23(27,18-24-22(14-15-22)20-10-5-2-6-11-20)13-7-16-25(21)17-12-19-8-3-1-4-9-19/h1-6,8-11,24,27H,7,12-18H2
• InChIKey: QMPWSXUKXYSXPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2692549
• LogD (pH = 7.4): 1.9501693
• Log P: 3.0560646
• 摩尔折射率: 107.0179 cm^3
• 极化性: 42.087036 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: 3.77
• LOG S: -4.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7