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

• ChemBase编号: 842067
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1c(noc1CCNC(=O)C1(CN(CCC1)CC)C)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1(C)CCCN(C1)CC
• InChI: InChI=1S/C15H26N4O3/c1-4-19-9-5-7-15(2,11-19)14(20)16-8-6-13-17-12(10-21-3)18-22-13/h4-11H2,1-3H3,(H,16,20)
• InChIKey: DCGNPZCDIJGROO-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}-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-methylpiperidine-3-carboxamide
• 别名: 1-ethyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.13695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5939271
• LogD (pH = 7.4): -1.3805683
• Log P: 0.952527
• 摩尔折射率: 84.5174 cm^3
• 极化性: 32.120136 Å^3
• 极化表面积: 80.49 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: 0.37
• LOG S: -1.78
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7