2-{3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 560559
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1c(onc1CN1CCOCC1)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C14H23N5O3/c15-12(20)9-19-3-1-2-11(8-19)14-16-13(17-22-14)10-18-4-6-21-7-5-18/h11H,1-10H2,(H2,15,20)
• InChIKey: JOKVMOIZNKAWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.188739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7860848
• LogD (pH = 7.4): -0.65867394
• Log P: -0.58619666
• 摩尔折射率: 81.7218 cm^3
• 极化性: 31.030962 Å^3
• 极化表面积: 97.72 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: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.08
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5