3-(methoxymethyl)-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine

• ChemBase编号: 634417
• 分子式: C19H21F3N2O4
• 平均质量: 398.3762496
• 单一同位素质量: 398.14534182
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O4/c1-26-10-13-4-3-7-24(9-13)18(25)16-11-28-17(23-16)12-27-15-6-2-5-14(8-15)19(20,21)22/h2,5-6,8,11,13H,3-4,7,9-10,12H2,1H3
• InChIKey: VGGCYZWEMXBPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine
• IUPAC传统名: 3-(methoxymethyl)-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine
• 别名: 3-(methoxymethyl)-1-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5801404
• LogD (pH = 7.4): 2.5801404
• Log P: 2.5801404
• 摩尔折射率: 94.8384 cm^3
• 极化性: 35.36319 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: 1.8
• LOG S: -4.52
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5