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

• ChemBase编号: 367129
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: c1(nc(c(o1)C)CN1C(c2cc(OC)ccc2)CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN1CCCCC1c1cccc(c1)OC)C
• InChI: InChI=1S/C25H30N2O4/c1-17-22(26-25(31-17)21-12-11-20(29-3)15-24(21)30-4)16-27-13-6-5-10-23(27)18-8-7-9-19(14-18)28-2/h7-9,11-12,14-15,23H,5-6,10,13,16H2,1-4H3
• InChIKey: YWIGEJCLONLBBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2021818
• LogD (pH = 7.4): 3.88869
• Log P: 4.32393
• 摩尔折射率: 130.8536 cm^3
• 极化性: 47.339363 Å^3
• 极化表面积: 56.96 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: 4.36
• LOG S: -3.61
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4