6-(piperazin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 759251
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCNCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H22N6O2/c1-11(2)16-20-13(21-24-16)10-19-15(23)12-3-4-14(18-9-12)22-7-5-17-6-8-22/h3-4,9,11,17H,5-8,10H2,1-2H3,(H,19,23)
• InChIKey: AKJZRIPPUSAAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperazin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(piperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperazin-1-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.188807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6042272
• LogD (pH = 7.4): 0.031008879
• Log P: 1.4111524
• 摩尔折射率: 91.7552 cm^3
• 极化性: 33.60667 Å^3
• 极化表面积: 96.18 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.22
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 5