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

• ChemBase编号: 708052
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(onc1C)C)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C23H33N3O2/c1-16(2)12-19-7-9-20(10-8-19)14-26-11-5-6-21(15-26)24-23(27)13-22-17(3)25-28-18(22)4/h7-10,16,21H,5-6,11-15H2,1-4H3,(H,24,27)
• InChIKey: UJOYEAVZGCUQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[1-(4-isobutylbenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.2022915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0960189
• LogD (pH = 7.4): 2.8658037
• Log P: 3.6214645
• 摩尔折射率: 113.9024 cm^3
• 极化性: 43.451706 Å^3
• 极化表面积: 58.37 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: 3.94
• LOG S: -4.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6