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

• ChemBase编号: 568924
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-14-10-17-7-6-12(14)9-18-16(21)15-8-13(19-22-15)11-4-2-1-3-5-11/h1-5,8,12,14,17,20H,6-7,9-10H2,(H,18,21)/t12-,14+/m0/s1
• InChIKey: MBTLYUIYJUGUAW-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3-phenylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.768048
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7241004
• LogD (pH = 7.4): -1.567924
• Log P: 0.43619645
• 摩尔折射率: 82.3539 cm^3
• 极化性: 32.571865 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.14
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4