1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 848214
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: N1(C(=O)CCCn2nnnc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCCn1cnnn1)c1ccccc1C
• InChI: InChI=1S/C17H24N6O/c1-14-6-3-4-7-16(14)21-10-11-23(15(2)12-21)17(24)8-5-9-22-13-18-19-20-22/h3-4,6-7,13,15H,5,8-12H2,1-2H3
• InChIKey: KJKYEOAEJMLTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 2-methyl-4-(2-methylphenyl)-1-[4-(1H-tetrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6565238
• LogD (pH = 7.4): 1.6649067
• Log P: 1.6650146
• 摩尔折射率: 106.6978 cm^3
• 极化性: 34.95805 Å^3
• 极化表面积: 67.15 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: 1.6
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5