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

• ChemBase编号: 681792
• 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(c2cnccc2)CCCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCCCC1c1cccnc1)OC
• InChI: InChI=1S/C23H27N3O3/c1-16-20(15-26-12-5-4-8-21(26)17-7-6-11-24-14-17)25-23(29-16)19-13-18(27-2)9-10-22(19)28-3/h6-7,9-11,13-14,21H,4-5,8,12,15H2,1-3H3
• InChIKey: HCJBELHDPXVWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 3-(1-{[2-(2,5-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): 1.3815949
• LogD (pH = 7.4): 2.969489
• Log P: 3.263929
• 摩尔折射率: 122.2335 cm^3
• 极化性: 43.924698 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: -2.96
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4