2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

• ChemBase编号: 675946
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)C(=O)Nc2noc(c2)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C21H21N3O4/c1-13-10-19(23-28-13)22-20(26)21(27)24-9-8-17(18(25)12-24)16-7-6-14-4-2-3-5-15(14)11-16/h2-7,10-11,17-18,25H,8-9,12H2,1H3,(H,22,23,26)/t17-,18+/m0/s1
• InChIKey: OZCWLFYVVCCVFF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.258598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2332327
• LogD (pH = 7.4): 2.232669
• Log P: 2.2332401
• 摩尔折射率: 105.757 cm^3
• 极化性: 40.359417 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.56
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 3