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

• ChemBase编号: 610302
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(noc1C1CN(C(=O)CC1)Cc1ncccc1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccccn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H20N4O2/c1-14-6-2-3-8-17(14)19-22-20(26-23-19)15-9-10-18(25)24(12-15)13-16-7-4-5-11-21-16/h2-8,11,15H,9-10,12-13H2,1H3
• InChIKey: NDDFHHKAMXUAQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.17936
• LogD (pH = 7.4): 3.1969204
• Log P: 3.1971493
• 摩尔折射率: 108.6984 cm^3
• 极化性: 37.698982 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.63
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4