2-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)pyridine

• ChemBase编号: 419996
• 分子式: C22H20F3N3O3
• 平均质量: 431.4077096
• 单一同位素质量: 431.14567618
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-5-7-16(12-15)30-14-17-13-19(27-31-17)21(29)28-11-4-2-9-20(28)18-8-1-3-10-26-18/h1,3,5-8,10,12-13,20H,2,4,9,11,14H2
• InChIKey: RKKNAZKEWVCAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)pyridine
• 别名: 2-{1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.022618
• LogD (pH = 7.4): 4.036698
• Log P: 4.0368805
• 摩尔折射率: 106.7476 cm^3
• 极化性: 39.576675 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 3.79
• LOG S: -6.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5