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

• ChemBase编号: 783255
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@@H](c1ccccc1)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C19H25N3O3/c1-2-17(14-6-4-3-5-7-14)20-19(24)18-12-16(25-21-18)13-22-10-8-15(23)9-11-22/h3-7,12,15,17,23H,2,8-11,13H2,1H3,(H,20,24)/t17-/m0/s1
• InChIKey: IGIZPAOWNDOUQJ-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25673983
• LogD (pH = 7.4): 1.5288781
• Log P: 1.640986
• 摩尔折射率: 96.803 cm^3
• 极化性: 36.74223 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.03
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6