3-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 627914
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(nc(no1)CNC(=O)CC1CCN(CC1)CC)C(=O)N
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C13H21N5O3/c1-2-18-5-3-9(4-6-18)7-11(19)15-8-10-16-13(12(14)20)21-17-10/h9H,2-8H2,1H3,(H2,14,20)(H,15,19)
• InChIKey: GBFOXQYUDYDSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[(1-ethyl-4-piperidinyl)acetyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.136465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8815463
• LogD (pH = 7.4): -2.2444916
• Log P: -0.588971
• 摩尔折射率: 77.7076 cm^3
• 极化性: 28.821419 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.93
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6