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

• ChemBase编号: 776357
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H19F3N2O3/c1-11-15(12(2)26-22-11)16(24)23-8-6-17(25,7-9-23)13-4-3-5-14(10-13)18(19,20)21/h3-5,10,25H,6-9H2,1-2H3
• InChIKey: HHDUHCQSJYBBPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8108557
• LogD (pH = 7.4): 1.8108648
• Log P: 1.810865
• 摩尔折射率: 90.3132 cm^3
• 极化性: 32.590786 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: 1.13
• LOG S: -2.85
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3