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

• ChemBase编号: 555049
• 分子式: C18H20F3N3O4
• 平均质量: 399.3643096
• 单一同位素质量: 399.1405908
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H20F3N3O4/c19-18(20,21)27-14-5-1-3-12(7-14)9-22-17(26)16-8-15(28-23-16)11-24-6-2-4-13(25)10-24/h1,3,5,7-8,13,25H,2,4,6,9-11H2,(H,22,26)
• InChIKey: BHGMKZSWGUADPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1267456
• LogD (pH = 7.4): 2.4579191
• Log P: 2.590403
• 摩尔折射率: 90.7097 cm^3
• 极化性: 35.03181 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.77
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6