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

• ChemBase编号: 759086
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCCn2nnnc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H22N6O3/c1-26-15-6-3-2-5-14(15)17(25)22-11-9-21(10-12-22)16(24)7-4-8-23-13-18-19-20-23/h2-3,5-6,13H,4,7-12H2,1H3
• InChIKey: HPTRDLWKKYQILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1-(2-methoxybenzoyl)-4-[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): -0.2327047
• LogD (pH = 7.4): -0.23270445
• Log P: -0.23270443
• 摩尔折射率: 108.1442 cm^3
• 极化性: 35.63689 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.88
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6