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

• ChemBase编号: 456119
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(C2CN(C(=O)CC2)C2CCCC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CCC(CN1C1CCCC1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H21N5O2/c25-17-8-6-13(10-24(17)14-3-1-2-4-14)19-22-18(23-26-19)12-5-7-15-16(9-12)21-11-20-15/h5,7,9,11,13-14H,1-4,6,8,10H2,(H,20,21)
• InChIKey: MBURHFHGQAZGDC-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-cyclopentylpiperidin-2-one
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylpiperidin-2-one
• 别名: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopentyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.507516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3642564
• LogD (pH = 7.4): 2.614287
• Log P: 2.6190414
• 摩尔折射率: 107.0474 cm^3
• 极化性: 38.19933 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: 2.55
• LOG S: -3.94
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3