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

• ChemBase编号: 816579
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3/c1-11-14(10-21-25-11)15(23)22-7-5-16(24,6-8-22)12-3-2-4-13(9-12)17(18,19)20/h2-4,9-10,24H,5-8H2,1H3
• InChIKey: GRWFMPAEHMRQNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 30.854834 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
• Acid pKa: 13.929955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6794944
• LogD (pH = 7.4): 1.6794947
• Log P: 1.6794949
• 摩尔折射率: 85.7217 cm^3

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.36