1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-fluorophenoxymethyl)piperidine

• ChemBase编号: 843292
• 分子式: C24H26F2N2O3
• 平均质量: 428.4716464
• 单一同位素质量: 428.19114914
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C24H26F2N2O3/c1-16-22(27-24(31-16)18-8-9-21(26)23(11-18)29-2)14-28-10-4-5-17(13-28)15-30-20-7-3-6-19(25)12-20/h3,6-9,11-12,17H,4-5,10,13-15H2,1-2H3
• InChIKey: GCDVDDPGVLWSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-fluorophenoxymethyl)piperidine
• 别名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-[(3-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.189842
• LogD (pH = 7.4): 3.9151976
• Log P: 4.444439
• 摩尔折射率: 124.6386 cm^3
• 极化性: 44.156433 Å^3
• 极化表面积: 47.73 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: 4.85
• LOG S: -5.48
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6