1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one

• ChemBase编号: 513161
• 分子式: C26H29FN2O3
• 平均质量: 436.5184632
• 单一同位素质量: 436.21622102
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC(C1)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H29FN2O3/c1-18-23(28-26(32-18)20-11-12-22(27)25(15-20)31-2)17-29-14-6-9-21(16-29)24(30)13-10-19-7-4-3-5-8-19/h3-5,7-8,11-12,15,21H,6,9-10,13-14,16-17H2,1-2H3
• InChIKey: PVHSBFJZJUPUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one
• 别名: 1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.055521
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0754874
• LogD (pH = 7.4): 4.676311
• Log P: 4.98492
• 摩尔折射率: 132.8207 cm^3
• 极化性: 47.550533 Å^3
• 极化表面积: 55.57 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: 4.65
• LOG S: -5.21
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7