1-ethyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 768633
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)CC)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CCC(=O)N(C1)CC
• InChI: InChI=1S/C14H22N4O4/c1-3-18-8-10(4-5-13(18)19)14(20)15-7-6-12-16-11(9-21-2)17-22-12/h10H,3-9H2,1-2H3,(H,15,20)
• InChIKey: IHXYCVHQIALIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.947969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51833355
• LogD (pH = 7.4): -0.51833344
• Log P: -0.51833344
• 摩尔折射率: 79.6419 cm^3
• 极化性: 30.050697 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.75
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7