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

• ChemBase编号: 455557
• 分子式: C22H20F2N2O3
• 平均质量: 398.4026064
• 单一同位素质量: 398.14419895
• SMILES: c1(C(=O)N2CC(c3ccccc3)CCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H20F2N2O3/c23-17-8-9-21(19(24)11-17)28-14-18-12-20(25-29-18)22(27)26-10-4-7-16(13-26)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,16H,4,7,10,13-14H2
• InChIKey: CBQVFGSPKRFXGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.142984
• LogD (pH = 7.4): 4.142984
• Log P: 4.142984
• 摩尔折射率: 104.0945 cm^3
• 极化性: 38.741035 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: 3.82
• LOG S: -6.2
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5