1-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 605471
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H22N6O3/c1-13-18-19-20-23(13)8-7-16(24)21-9-11-22(12-10-21)17(25)14-5-3-4-6-15(14)26-2/h3-6H,7-12H2,1-2H3
• InChIKey: CTTNNUFENUKXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(2-methoxybenzoyl)-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39830157
• LogD (pH = 7.4): -0.39830092
• Log P: -0.39830092
• 摩尔折射率: 107.8299 cm^3
• 极化性: 35.560772 Å^3

Provided by Chembridge

• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.47