1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(2-phenylethyl)piperidine

• ChemBase编号: 441212
• 分子式: C24H24F2N2O3
• 平均质量: 426.4557664
• 单一同位素质量: 426.17549908
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C24H24F2N2O3/c25-20-10-6-11-21(26)23(20)30-16-19-15-22(27-31-19)24(29)28-14-5-4-9-18(28)13-12-17-7-2-1-3-8-17/h1-3,6-8,10-11,15,18H,4-5,9,12-14,16H2
• InChIKey: JAFNBQKVJCNXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(2-phenylethyl)piperidine
• 别名: 1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.161677
• LogD (pH = 7.4): 5.161677
• Log P: 5.161677
• 摩尔折射率: 113.1667 cm^3
• 极化性: 42.400677 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -6.53
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7