3-hydroxy-3-{[(2-methylpropyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 682456
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCC(C)C
• Canonical SMILES: CC(CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-15(2)12-21-14-20(24)10-5-11-22(19(20)23)13-17-6-8-18(9-7-17)16(3)4/h6-9,15-16,21,24H,5,10-14H2,1-4H3
• InChIKey: OPWQTWYWNSNUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-methylpropyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-3-[(isobutylamino)methyl]-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• 极化性: 38.659924 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
• Acid pKa: 12.461923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.047800764
• LogD (pH = 7.4): 0.9384903
• Log P: 3.1429095
• 摩尔折射率: 98.4845 cm^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.2