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

• ChemBase编号: 769382
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: N1(C(=O)CCn2nnnc2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCn1cnnn1
• InChI: InChI=1S/C16H22N6O2/c1-13-11-20(14-5-3-4-6-15(14)24-2)9-10-22(13)16(23)7-8-21-12-17-18-19-21/h3-6,12-13H,7-11H2,1-2H3
• InChIKey: JXVGPJJUXYIJRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.70490086
• LogD (pH = 7.4): 0.7052563
• Log P: 0.7052608
• 摩尔折射率: 103.3648 cm^3
• 极化性: 33.899845 Å^3
• 极化表面积: 76.38 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: 0.94
• LOG S: -2.41
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5