N-(2-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 508132
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(noc1C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1noc(n1)C
• InChI: InChI=1S/C13H22N4O2/c1-10(18)14-7-6-12-5-3-4-8-17(12)9-13-15-11(2)19-16-13/h12H,3-9H2,1-2H3,(H,14,18)
• InChIKey: IBTAFZATILDMMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57696706
• LogD (pH = 7.4): 0.36603642
• Log P: 0.41143924
• 摩尔折射率: 73.2394 cm^3
• 极化性: 27.655611 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.45
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5