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

• ChemBase编号: 792010
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-16(2)21(15-26)23-22(27)20-13-19(28-24-20)14-25-10-8-18(9-11-25)12-17-6-4-3-5-7-17/h3-7,13,16,18,21,26H,8-12,14-15H2,1-2H3,(H,23,27)/t21-/m1/s1
• InChIKey: MEZMZHPCFXNURW-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-methylbutan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.307006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9220649
• LogD (pH = 7.4): 2.5892622
• Log P: 2.9890819
• 摩尔折射率: 110.6166 cm^3
• 极化性: 42.186787 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: 1.98
• LOG S: -3.7
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8