5-[5-(1-cyclopropanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 606772
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1C1CCN(C(=O)C2CC2)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H19N5O2/c24-18(12-1-2-12)23-7-5-11(6-8-23)17-21-16(22-25-17)13-3-4-14-15(9-13)20-10-19-14/h3-4,9-12H,1-2,5-8H2,(H,19,20)
• InChIKey: GXPRLUKHNCSMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1-cyclopropanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-[5-(1-cyclopropanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(cyclopropylcarbonyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.507614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8512722
• LogD (pH = 7.4): 2.1013052
• Log P: 2.1060598
• 摩尔折射率: 102.8331 cm^3
• 极化性: 36.35859 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.2
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3