1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 499178
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(onc1C)c1cnc(N2CCN(CC2)C/C=C/c2ccccc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-17-23-21(27-24-17)19-9-10-20(22-16-19)26-14-12-25(13-15-26)11-5-8-18-6-3-2-4-7-18/h2-10,16H,11-15H2,1H3/b8-5+
• InChIKey: SAPCLMALPFSXAC-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5326116
• LogD (pH = 7.4): 4.011558
• Log P: 4.212614
• 摩尔折射率: 119.9666 cm^3
• 极化性: 40.84191 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: 3.55
• LOG S: -3.86
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5