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

• ChemBase编号: 387116
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CC(C)C)C)O
• Canonical SMILES: CC(CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C)C
• InChI: InChI=1S/C21H34N2O2/c1-16(2)13-22(5)15-21(25)11-6-12-23(20(21)24)14-18-7-9-19(10-8-18)17(3)4/h7-10,16-17,25H,6,11-15H2,1-5H3
• InChIKey: WBROKSLWSOQEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(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-{[methyl(2-methylpropyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-3-{[isobutyl(methyl)amino]methyl}-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.458626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08879134
• LogD (pH = 7.4): 1.1583794
• Log P: 3.5259573
• 摩尔折射率: 103.7792 cm^3
• 极化性: 40.504017 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.52
• LOG S: -4.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7