5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 453361
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(C2CN(C(=O)CC2)Cc2ncccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccccn1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H18N6O2/c27-18-7-5-14(10-26(18)11-15-3-1-2-8-21-15)20-24-19(25-28-20)13-4-6-16-17(9-13)23-12-22-16/h1-4,6,8-9,12,14H,5,7,10-11H2,(H,22,23)
• InChIKey: MJAKYRIAIIISIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.507516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7213893
• LogD (pH = 7.4): 1.9889802
• Log P: 1.9939634
• 摩尔折射率: 112.5677 cm^3
• 极化性: 40.25518 Å^3
• 极化表面积: 100.8 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: 1.27
• LOG S: -1.71
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4