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

• ChemBase编号: 779894
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(nc(c(o1)C)CN1C(c2cnccc2)CCCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCCCC1c1cccnc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-15-20(25-22(28-15)18-12-17(27-2)8-9-19(18)23)14-26-11-4-3-7-21(26)16-6-5-10-24-13-16/h5-6,8-10,12-13,21H,3-4,7,11,14H2,1-2H3
• InChIKey: YKFDYNIISANDGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7107421
• LogD (pH = 7.4): 3.2843018
• Log P: 3.564302
• 摩尔折射率: 115.9867 cm^3
• 极化性: 41.06038 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.39
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4