3-[(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 458969
• 分子式: C22H20F3N3O4
• 平均质量: 447.4071096
• 单一同位素质量: 447.1405908
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H20F3N3O4/c23-22(24,25)15-3-1-4-17(11-15)30-14-19-12-20(27-32-19)21(29)28-9-6-16(7-10-28)31-18-5-2-8-26-13-18/h1-5,8,11-13,16H,6-7,9-10,14H2
• InChIKey: WFQCNFVRHZBMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-({1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-4-piperidinyl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.752583
• LogD (pH = 7.4): 2.8198767
• Log P: 2.8208241
• 摩尔折射率: 108.7541 cm^3
• 极化性: 40.324482 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -5.3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6