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

• ChemBase编号: 491247
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H30N2O4/c1-17-21(26-25(31-17)20-11-8-13-23(29-3)24(20)30-4)16-27-14-6-5-12-22(27)18-9-7-10-19(15-18)28-2/h7-11,13,15,22H,5-6,12,14,16H2,1-4H3
• InChIKey: LAOHQJQXTOKLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(3-methoxyphenyl)piperidine
• IUPAC传统名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(3-methoxyphenyl)piperidine
• 别名: 1-{[2-(2,3-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): 2.1984434
• LogD (pH = 7.4): 3.8861995
• Log P: 4.32393
• 摩尔折射率: 130.8536 cm^3
• 极化性: 47.343933 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: 4.01
• LOG S: -3.59
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4