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

• ChemBase编号: 527926
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C18H22N4O4/c1-3-12-16(11(2)26-21-12)18(25)22-9-7-13(15(23)10-22)20-17(24)14-6-4-5-8-19-14/h4-6,8,13,15,23H,3,7,9-10H2,1-2H3,(H,20,24)/t13-,15-/m1/s1
• InChIKey: JGEJIQBJBVYPFC-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.029309055
• LogD (pH = 7.4): 0.029332642
• Log P: 0.029333035
• 摩尔折射率: 94.8042 cm^3
• 极化性: 35.256092 Å^3
• 极化表面积: 108.56 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: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.02
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 4