5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 647371
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1noc(c1)CN1CCC(CC1)O)C
• InChI: InChI=1S/C19H25N3O4/c1-13(14-4-3-5-16(10-14)25-2)20-19(24)18-11-17(26-21-18)12-22-8-6-15(23)7-9-22/h3-5,10-11,13,15,23H,6-9,12H2,1-2H3,(H,20,24)/t13-/m1/s1
• InChIKey: XVUIOSHTFKESFO-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42345792
• LogD (pH = 7.4): 0.84868324
• Log P: 0.96079224
• 摩尔折射率: 98.7422 cm^3
• 极化性: 37.439228 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6