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

• ChemBase编号: 624995
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(nc(c(o1)C)CN1CCC(Cc2ccccc2)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C25H30N2O3/c1-18-23(26-25(30-18)22-10-9-21(28-2)16-24(22)29-3)17-27-13-11-20(12-14-27)15-19-7-5-4-6-8-19/h4-10,16,20H,11-15,17H2,1-3H3
• InChIKey: MLVHZIMKHRLFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-benzyl-1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-benzyl-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): 2.0318973
• LogD (pH = 7.4): 3.802053
• Log P: 4.5627527
• 摩尔折射率: 129.3522 cm^3
• 极化性: 46.601654 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.78
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5