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

• ChemBase编号: 380600
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H24N2O3/c1-13-17(12-20-10-4-5-16(11-20)22-3)19-18(23-13)14-6-8-15(21-2)9-7-14/h6-9,16H,4-5,10-12H2,1-3H3
• InChIKey: GSGFCEZJIAVIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-methoxy-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-methoxy-1-{[2-(4-methoxyphenyl)-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): 0.27404556
• LogD (pH = 7.4): 1.9695121
• Log P: 2.4232552
• 摩尔折射率: 99.7571 cm^3
• 极化性: 35.239334 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.18
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3