5-[(3-hydroxypiperidin-1-yl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 654256
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c19-18(20,21)15-6-2-1-4-12(15)9-22-17(26)16-8-14(27-23-16)11-24-7-3-5-13(25)10-24/h1-2,4,6,8,13,25H,3,5,7,9-11H2,(H,22,26)
• InChIKey: DWSKDXNMRGGBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-hydroxy-1-piperidinyl)methyl]-N-[2-(trifluoromethyl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.133076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5734827
• LogD (pH = 7.4): 1.9046553
• Log P: 2.03714
• 摩尔折射率: 93.6131 cm^3
• 极化性: 34.261414 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: 2.27
• LOG S: -3.59
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5