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

• ChemBase编号: 527090
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ncccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CCC(CN1CCc1ccccn1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H20N6O2/c28-19-7-5-15(12-27(19)10-8-16-3-1-2-9-22-16)21-25-20(26-29-21)14-4-6-17-18(11-14)24-13-23-17/h1-4,6,9,11,13,15H,5,7-8,10,12H2,(H,23,24)
• InChIKey: AYSQVWLFJADKKG-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-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(2-pyridinyl)ethyl]-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): 1.8857218
• LogD (pH = 7.4): 2.1794016
• Log P: 2.184744
• 摩尔折射率: 117.2671 cm^3
• 极化性: 42.09807 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 1.76
• LOG S: -2.23
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5