1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(4-fluorophenyl)piperidine

• ChemBase编号: 449963
• 分子式: C22H19F3N2O3
• 平均质量: 416.3930696
• 单一同位素质量: 416.13477714
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H19F3N2O3/c23-15-6-4-14(5-7-15)21-3-1-2-10-27(21)22(28)20-12-17(30-26-20)13-29-16-8-9-18(24)19(25)11-16/h4-9,11-12,21H,1-3,10,13H2
• InChIKey: KDWQNLNWDJIFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(4-fluorophenyl)piperidine
• IUPAC传统名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(4-fluorophenyl)piperidine
• 别名: 1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-(4-fluorophenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.571149
• LogD (pH = 7.4): 4.571149
• Log P: 4.571149
• 摩尔折射率: 104.0271 cm^3
• 极化性: 38.50194 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -6.17
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5