3-hydroxy-3-{[methyl(2-methylpropyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 649754
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(CC(C)C)C)O
• Canonical SMILES: CC(CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)C)C
• InChI: InChI=1S/C20H32N2O2/c1-17(2)15-21(3)16-20(24)12-8-14-22(19(20)23)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,17,24H,7-8,11-16H2,1-3H3
• InChIKey: IIHODVSHHVGTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(2-methylpropyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[methyl(2-methylpropyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[isobutyl(methyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.460105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42298916
• LogD (pH = 7.4): 0.64659226
• Log P: 3.014178
• 摩尔折射率: 98.9444 cm^3
• 极化性: 38.742435 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8