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

• ChemBase编号: 716209
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: c1(nc(on1)CN1CCC(c2n(ccn2)C)CC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C13H18N6O2/c1-18-7-4-15-13(18)9-2-5-19(6-3-9)8-10-16-12(11(14)20)17-21-10/h4,7,9H,2-3,5-6,8H2,1H3,(H2,14,20)
• InChIKey: BNZKSMQHCHLKEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0687468
• LogD (pH = 7.4): -0.31608242
• Log P: -0.12622978
• 摩尔折射率: 77.3715 cm^3
• 极化性: 28.320509 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.0
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4