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

• ChemBase编号: 701824
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15-20(14-24-11-9-17(10-12-24)22(25)26-2)23-21(27-15)19-8-7-16-5-3-4-6-18(16)13-19/h3-8,13,17H,9-12,14H2,1-2H3
• InChIKey: WLRFNOAVMDJIIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.720895
• LogD (pH = 7.4): 3.1784666
• Log P: 3.3708189
• 摩尔折射率: 114.6404 cm^3
• 极化性: 42.16727 Å^3
• 极化表面积: 55.57 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: 3.2
• LOG S: -4.55
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4