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

• ChemBase编号: 844318
• 分子式: C25H25F3N2O3
• 平均质量: 458.4728096
• 单一同位素质量: 458.18172733
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: O=C(c1onc(c1)CC(c1ccccc1)C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H25F3N2O3/c1-17(18-6-3-2-4-7-18)14-21-16-22(33-29-21)23(31)30-12-10-24(32,11-13-30)19-8-5-9-20(15-19)25(26,27)28/h2-9,15-17,32H,10-14H2,1H3
• InChIKey: MMCHTDMOOYUESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[3-(2-phenylpropyl)-5-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): 4.097232
• LogD (pH = 7.4): 4.0972323
• Log P: 4.0972323
• 摩尔折射率: 118.9125 cm^3
• 极化性: 43.85858 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -7.84
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5