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

• ChemBase编号: 323497
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)c(onc1C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)12-18-7-9-19(10-8-18)13-25-11-5-6-20(14-25)23-22(26)21-16(3)24-27-17(21)4/h7-10,15,20H,5-6,11-14H2,1-4H3,(H,23,26)
• InChIKey: KZWMAKVIEVPPMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5128267
• LogD (pH = 7.4): 3.2015762
• Log P: 3.641299
• 摩尔折射率: 109.851 cm^3
• 极化性: 41.400684 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: 4.18
• LOG S: -4.75
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5