4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-ethyl-1-methylpiperazine

• ChemBase编号: 426935
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2CC(N(CC2)C)CC)cc1
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-3-18-15-26(12-11-25(18)2)20-10-9-17(14-22-20)21-23-19(24-27-21)13-16-7-5-4-6-8-16/h4-10,14,18H,3,11-13,15H2,1-2H3
• InChIKey: UGPVQYIGFAMBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-ethyl-1-methylpiperazine
• IUPAC传统名: 4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-ethyl-1-methylpiperazine
• 别名: 4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-ethyl-1-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.051085
• LogD (pH = 7.4): 3.8242116
• Log P: 4.489154
• 摩尔折射率: 118.7001 cm^3
• 极化性: 41.003365 Å^3
• 极化表面积: 58.29 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: 2.89
• LOG S: -4.14
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4