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

• ChemBase编号: 416127
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C21H29FN2O3/c1-15-19(14-24-10-8-16(9-11-24)5-4-12-25-2)23-21(27-15)17-6-7-18(22)20(13-17)26-3/h6-7,13,16H,4-5,8-12,14H2,1-3H3
• InChIKey: JNIMBIDUVDPQIC-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}-4-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine
• 别名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.833707
• LogD (pH = 7.4): 2.604938
• Log P: 3.3803384
• 摩尔折射率: 114.2913 cm^3
• 极化性: 40.4268 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.71
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6