3-(methoxymethyl)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase编号: 767753
• 分子式: C19H21F3N2O4
• 平均质量: 398.3762496
• 单一同位素质量: 398.14534182
• SMILES: c1(C(=O)N2CC(COC)CCC2)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O4/c1-26-11-13-4-3-7-24(10-13)18(25)17-9-16(28-23-17)12-27-15-6-2-5-14(8-15)19(20,21)22/h2,5-6,8-9,13H,3-4,7,10-12H2,1H3
• InChIKey: IIQXFGZTCFNILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC传统名: 3-(methoxymethyl)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• 别名: 3-(methoxymethyl)-1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.849629
• LogD (pH = 7.4): 2.849629
• Log P: 2.849629
• 摩尔折射率: 96.1215 cm^3
• 极化性: 35.3672 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -5.07
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5