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

• ChemBase编号: 607251
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: N1(C(=O)CCCn2nnnc2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H24N6O2/c1-14-12-21(15-6-3-4-7-16(15)25-2)10-11-23(14)17(24)8-5-9-22-13-18-19-20-22/h3-4,6-7,13-14H,5,8-12H2,1-2H3
• InChIKey: BSTMBANSSCTLHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9935619
• LogD (pH = 7.4): 0.99391747
• Log P: 0.993922
• 摩尔折射率: 108.1198 cm^3
• 极化性: 35.733646 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.69
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6