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

• ChemBase编号: 475873
• 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(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCCC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H27ClN2O3/c1-16-22(26-24(30-16)21-11-10-20(28-2)13-23(21)29-3)15-27-12-4-5-18(14-27)17-6-8-19(25)9-7-17/h6-11,13,18H,4-5,12,14-15H2,1-3H3
• InChIKey: DGXODMIGHQLFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(4-chlorophenyl)-1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-(4-chlorophenyl)-1-{[2-(2,4-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): 2.011035
• LogD (pH = 7.4): 3.776348
• Log P: 4.8001823
• 摩尔折射率: 129.479 cm^3
• 极化性: 46.603657 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: 4.96
• LOG S: -5.42
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4