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

• ChemBase编号: 671685
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1cnccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCC(CC1)OCc1cccnc1)OC
• InChI: InChI=1S/C24H29N3O4/c1-17-22(26-24(31-17)21-13-20(28-2)6-7-23(21)29-3)15-27-11-8-19(9-12-27)30-16-18-5-4-10-25-14-18/h4-7,10,13-14,19H,8-9,11-12,15-16H2,1-3H3
• InChIKey: MIAKCJIJZUZLRY-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-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.11329925
• LogD (pH = 7.4): 1.861385
• Log P: 2.3149817
• 摩尔折射率: 128.8968 cm^3
• 极化性: 46.456356 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.09
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6