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

• ChemBase编号: 862133
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N([C@H](c2ccccc2)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: C[C@H](N(C(=O)c1noc(c1)CN1CCC(CC1)O)C)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-14(15-6-4-3-5-7-15)21(2)19(24)18-12-17(25-20-18)13-22-10-8-16(23)9-11-22/h3-7,12,14,16,23H,8-11,13H2,1-2H3/t14-/m0/s1
• InChIKey: CRDOYHIDFLYFCJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(1S)-1-phenylethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(1S)-1-phenylethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(1S)-1-phenylethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.041336775
• LogD (pH = 7.4): 1.2302206
• Log P: 1.3421396
• 摩尔折射率: 97.1757 cm^3
• 极化性: 36.742188 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.25
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5