1-(2-methoxyethyl)-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 400829
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N4O4/c1-26-12-11-23-13-15(7-8-17(23)24)19(25)20-10-9-16-21-18(22-27-16)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,20,25)
• InChIKey: SUNCHWARIYNPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.302879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0857259
• LogD (pH = 7.4): 1.085726
• Log P: 1.085726
• 摩尔折射率: 110.2701 cm^3
• 极化性: 38.390533 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.67
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7