1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 555703
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: c1(noc(c1)C)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3/c1-11-9-14(21-25-11)15(23)22-7-5-16(24,6-8-22)12-3-2-4-13(10-12)17(18,19)20/h2-4,9-10,24H,5-8H2,1H3
• InChIKey: SZBUEWSEYDDLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(5-methyl-3-isoxazolyl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0653453
• LogD (pH = 7.4): 2.065345
• Log P: 2.0653453
• 摩尔折射率: 85.3497 cm^3
• 极化性: 30.858114 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3