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

• ChemBase编号: 480841
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(C(C)C)C)O
• Canonical SMILES: CC(N(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-15(2)18-9-7-17(8-10-18)13-22-12-6-11-20(24,19(22)23)14-21(5)16(3)4/h7-10,15-16,24H,6,11-14H2,1-5H3
• InChIKey: QWUGMJDSSLYCJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32479903
• LogD (pH = 7.4): 0.97605145
• Log P: 3.0550373
• 摩尔折射率: 99.2024 cm^3
• 极化性: 38.659924 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -2.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4