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

• ChemBase编号: 724283
• 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)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCC(CC1)OCc1ccccn1)C
• InChI: InChI=1S/C23H26FN3O3/c1-16-21(26-23(30-16)17-6-7-20(24)22(13-17)28-2)14-27-11-8-19(9-12-27)29-15-18-5-3-4-10-25-18/h3-7,10,13,19H,8-9,11-12,14-15H2,1-2H3
• InChIKey: XGBIOZWSTUIFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-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): 0.5233067
• LogD (pH = 7.4): 2.2303998
• Log P: 2.6968267
• 摩尔折射率: 122.1278 cm^3
• 极化性: 43.595734 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: 2.31
• LOG S: -4.27
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6