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

• ChemBase编号: 348178
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(nc(c(o1)C)CN1C(c2ncccc2)CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C23H27N3O3/c1-16-20(15-26-13-7-5-9-21(26)19-8-4-6-12-24-19)25-23(29-16)18-11-10-17(27-2)14-22(18)28-3/h4,6,8,10-12,14,21H,5,7,9,13,15H2,1-3H3
• InChIKey: RGXOVBJDGCXGCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.334358
• LogD (pH = 7.4): 3.4287963
• Log P: 3.4975898
• 摩尔折射率: 121.7864 cm^3
• 极化性: 43.92316 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.64
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4