5-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 386294
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nc(on1)CN1CC(c2n(ccn2)CCCC)CCC1)C(=O)N
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C16H24N6O2/c1-2-3-8-22-9-6-18-16(22)12-5-4-7-21(10-12)11-13-19-15(14(17)23)20-24-13/h6,9,12H,2-5,7-8,10-11H2,1H3,(H2,17,23)
• InChIKey: IEEQGTUYIMOPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-(1-butylimidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62435687
• LogD (pH = 7.4): 1.0991861
• Log P: 1.2829422
• 摩尔折射率: 91.0911 cm^3
• 极化性: 33.805622 Å^3
• 极化表面积: 103.07 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: 1.07
• LOG S: -2.54
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7