ethyl 1-({3-[4-(methoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-2-carboxylate

• ChemBase编号: 712024
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1c(noc1CN1C(C(=O)OCC)CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H23N3O5/c1-3-26-19(24)15-6-4-5-11-22(15)12-16-20-17(21-27-16)13-7-9-14(10-8-13)18(23)25-2/h7-10,15H,3-6,11-12H2,1-2H3
• InChIKey: GJAGCBNTIPDKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({3-[4-(methoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-({3-[4-(methoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-2-carboxylate
• 别名: ethyl 1-({3-[4-(methoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• Log P: 3.08
• LOG S: -3.03
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 0

JChem

• 摩尔折射率: 109.4698 cm^3
• 极化性: 38.31324 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9985297
• LogD (pH = 7.4): 3.2287939
• Log P: 3.232684