1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 646966
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(CC(=O)N2CCN(c3cc(nc(c3)C)C)CC2)nonc1C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C16H21N5O2/c1-11-8-14(9-12(2)17-11)20-4-6-21(7-5-20)16(22)10-15-13(3)18-23-19-15/h8-9H,4-7,10H2,1-3H3
• InChIKey: CPWQUGLADZWKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 1-(2,6-dimethylpyridin-4-yl)-4-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7706264
• LogD (pH = 7.4): -1.4712967
• Log P: 0.1407771
• 摩尔折射率: 87.146 cm^3
• 极化性: 32.14006 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 0.56
• LOG S: -1.98
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3