1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 562655
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)CCn2cnnc2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCn1cnnc1
• InChI: InChI=1S/C17H23N5O2/c1-14-11-21(15-5-3-4-6-16(15)24-2)9-10-22(14)17(23)7-8-20-12-18-19-13-20/h3-6,12-14H,7-11H2,1-2H3
• InChIKey: ZQVISSGBBMBJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46991393
• LogD (pH = 7.4): 0.4705413
• Log P: 0.47054932
• 摩尔折射率: 93.9559 cm^3
• 极化性: 34.745464 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5