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

• ChemBase编号: 354921
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(=O)CCCC1)CCN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)CCC(O)(C)C)CCN1CCCCC1=O
• InChI: InChI=1S/C20H32N2O2/c1-20(2,24)12-11-17-7-9-18(10-8-17)16-21(3)14-15-22-13-5-4-6-19(22)23/h7-10,24H,4-6,11-16H2,1-3H3
• InChIKey: ITGLSRWHOMHFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one
• 别名: 1-{2-[[4-(3-hydroxy-3-methylbutyl)benzyl](methyl)amino]ethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22823623
• LogD (pH = 7.4): 1.5431908
• Log P: 2.4947848
• 摩尔折射率: 99.6162 cm^3
• 极化性: 38.660496 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: 2.69
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8