1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(3-fluorophenyl)piperidine

• ChemBase编号: 628602
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: c1(nc(c(o1)C)CN1C(c2cc(F)ccc2)CCCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCCCC1c1cccc(c1)F)OC
• InChI: InChI=1S/C24H27FN2O3/c1-16-21(26-24(30-16)20-14-19(28-2)10-11-23(20)29-3)15-27-12-5-4-9-22(27)17-7-6-8-18(25)13-17/h6-8,10-11,13-14,22H,4-5,9,12,15H2,1-3H3
• InChIKey: PDHHEDDQIMLSJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8170319
• LogD (pH = 7.4): 4.3663607
• Log P: 4.6243033
• 摩尔折射率: 124.6068 cm^3
• 极化性: 44.473427 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.22
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4