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

• ChemBase编号: 853939
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCCC(C1)c1ccccc1C)C
• InChI: InChI=1S/C25H30N2O3/c1-17-8-5-6-10-21(17)20-9-7-13-27(15-20)16-22-18(2)30-25(26-22)19-11-12-23(28-3)24(14-19)29-4/h5-6,8,10-12,14,20H,7,9,13,15-16H2,1-4H3
• InChIKey: BYBHKQVRAXOEDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6876237
• LogD (pH = 7.4): 3.3944013
• Log P: 4.7095594
• 摩尔折射率: 129.7154 cm^3
• 极化性: 46.518864 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.84
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4