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

• ChemBase编号: 859777
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C1(=O)C(CNC(CC)(C)C)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: CCC(NCC1(O)CCCN(C1=O)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-4-19(2,3)21-16-20(24)13-9-15-22(18(20)23)14-8-12-17-10-6-5-7-11-17/h5-7,10-11,21,24H,4,8-9,12-16H2,1-3H3
• InChIKey: GHHHDRRORNNMPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.462497
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22732611
• LogD (pH = 7.4): 0.759498
• Log P: 2.963309
• 摩尔折射率: 98.2351 cm^3
• 极化性: 38.742435 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.95
• LOG S: -4.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8