5-[(4-benzylpiperidin-1-yl)methyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 845529
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](C(C)(C)C)CO
• Canonical SMILES: OC[C@H](C(C)(C)C)NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-23(2,3)21(16-27)24-22(28)20-14-19(29-25-20)15-26-11-9-18(10-12-26)13-17-7-5-4-6-8-17/h4-8,14,18,21,27H,9-13,15-16H2,1-3H3,(H,24,28)/t21-/m1/s1
• InChIKey: QRSATORMTSDHNV-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1S)-1-(hydroxymethyl)-2,2-dimethylpropyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.303867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3000697
• LogD (pH = 7.4): 2.9672656
• Log P: 3.3670828
• 摩尔折射率: 115.0147 cm^3
• 极化性: 44.02683 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.1
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8