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

• ChemBase编号: 682514
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1C1CN(C(=O)CC1)CCc1ncccc1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(CN1CCc1ccccn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-15-6-2-3-8-18(15)20-23-21(27-24-20)16-9-10-19(26)25(14-16)13-11-17-7-4-5-12-22-17/h2-8,12,16H,9-11,13-14H2,1H3
• InChIKey: KQQFOFDYAKMTQP-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-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3436923
• LogD (pH = 7.4): 3.3873417
• Log P: 3.3879297
• 摩尔折射率: 113.3978 cm^3
• 极化性: 39.54165 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.15
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5