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

• ChemBase编号: 601783
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1F)C
• InChI: InChI=1S/C24H27FN2O4/c1-16-20(26-24(30-16)17-8-9-22(28-2)23(14-17)29-3)15-27-12-10-18(11-13-27)31-21-7-5-4-6-19(21)25/h4-9,14,18H,10-13,15H2,1-3H3
• InChIKey: ABSRGFMIBMJWMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8506818
• LogD (pH = 7.4): 3.3913324
• Log P: 3.641908
• 摩尔折射率: 126.1662 cm^3
• 极化性: 45.160755 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.55
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5