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

• ChemBase编号: 451465
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: c1(nc(c(o1)C)CN1CC(c2ccc(cc2)Cl)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(c(o1)C)CN1CCCC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN2O3/c1-16-21(26-24(30-16)20-7-4-8-22(28-2)23(20)29-3)15-27-13-5-6-18(14-27)17-9-11-19(25)12-10-17/h4,7-12,18H,5-6,13-15H2,1-3H3
• InChIKey: KHFSRTWDATXEKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0078819
• LogD (pH = 7.4): 3.7728078
• Log P: 4.8001823
• 摩尔折射率: 129.479 cm^3
• 极化性: 46.608192 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: 4.61
• LOG S: -5.39
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4