1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 833177
• 分子式: C21H22F2N4O3
• 平均质量: 416.4211864
• 单一同位素质量: 416.16599702
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C21H22F2N4O3/c22-15-4-5-20(18(23)11-15)29-13-17-12-19(25-30-17)21(28)27-8-2-1-3-16(27)6-9-26-10-7-24-14-26/h4-5,7,10-12,14,16H,1-3,6,8-9,13H2
• InChIKey: RDZNZWCRUXMGAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1380334
• LogD (pH = 7.4): 2.6022058
• Log P: 2.6708608
• 摩尔折射率: 106.004 cm^3
• 极化性: 39.32383 Å^3
• 极化表面积: 73.39 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: 2.46
• LOG S: -5.06
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7