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

• ChemBase编号: 680430
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C23H26FN3O3/c1-16-21(26-23(30-16)18-7-8-20(24)22(11-18)28-2)14-27-10-4-6-19(13-27)29-15-17-5-3-9-25-12-17/h3,5,7-9,11-12,19H,4,6,10,13-15H2,1-2H3
• InChIKey: NKOQOHPFRUHOCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0612723
• LogD (pH = 7.4): 2.727123
• Log P: 3.0727577
• 摩尔折射率: 122.4292 cm^3
• 极化性: 43.594624 Å^3
• 极化表面积: 60.62 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: 3.06
• LOG S: -3.94
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6