5-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 563592
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)ncoc1C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ncoc1C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)11-17-6-8-18(9-7-17)12-24-10-4-5-19(13-24)23-21(25)20-16(3)26-14-22-20/h6-9,14-15,19H,4-5,10-13H2,1-3H3,(H,23,25)
• InChIKey: FOOWPIUSULCRRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2970667
• LogD (pH = 7.4): 3.000823
• Log P: 3.4731252
• 摩尔折射率: 104.1549 cm^3
• 极化性: 39.6395 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -3.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5