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

• ChemBase编号: 440838
• 分子式: C18H19F4N3O3
• 平均质量: 401.3553728
• 单一同位素质量: 401.13625436
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F4N3O3/c19-13-5-11(4-12(6-13)18(20,21)22)8-23-17(27)16-7-15(28-24-16)10-25-3-1-2-14(26)9-25/h4-7,14,26H,1-3,8-10H2,(H,23,27)
• InChIKey: AHKOXOJHTCQPIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.147585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71618444
• LogD (pH = 7.4): 2.0473576
• Log P: 2.1798418
• 摩尔折射率: 93.8295 cm^3
• 极化性: 34.09355 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: 2.41
• LOG S: -4.44
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5