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

• ChemBase编号: 321113
• 分子式: C23H22F2N2O3
• 平均质量: 412.4291864
• 单一同位素质量: 412.15984901
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C23H22F2N2O3/c1-15-6-2-3-8-18(15)16-7-5-11-27(13-16)23(28)21-12-17(30-26-21)14-29-22-19(24)9-4-10-20(22)25/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3
• InChIKey: JGLIORZWKMMFID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.656405
• LogD (pH = 7.4): 4.656405
• Log P: 4.656405
• 摩尔折射率: 109.1357 cm^3
• 极化性: 40.49653 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: 4.07
• LOG S: -6.46
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5