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

• ChemBase编号: 344702
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc(on1)CNC(=O)CCCN1CCCCC1)c1ncccn1
• Canonical SMILES: O=C(CCCN1CCCCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H22N6O2/c23-13(6-4-11-22-9-2-1-3-10-22)19-12-14-20-16(21-24-14)15-17-7-5-8-18-15/h5,7-8H,1-4,6,9-12H2,(H,19,23)
• InChIKey: VSDNCRLLNUAFPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.822473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2401185
• LogD (pH = 7.4): -0.8581024
• Log P: 1.2484437
• 摩尔折射率: 111.294 cm^3
• 极化性: 33.745884 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.1
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7