N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 566372
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)CCO1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)12-17-5-7-18(8-6-17)13-23-9-3-4-19(14-23)22-20(25)15-24-10-11-27-21(24)26/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,22,25)
• InChIKey: FAJHJFWUGCLHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.29718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.088499516
• LogD (pH = 7.4): 1.8609841
• Log P: 2.6578066
• 摩尔折射率: 105.3521 cm^3
• 极化性: 41.05104 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -2.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6