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

• ChemBase编号: 424811
• 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)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H22N6O3/c1-13-18-19-20-23(13)7-6-16(24)21-8-10-22(11-9-21)17(25)14-4-3-5-15(12-14)26-2/h3-5,12H,6-11H2,1-2H3
• InChIKey: BWAYYQNWCDSZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(3-methoxybenzoyl)-4-[3-(5-methyl-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): -0.3983016
• LogD (pH = 7.4): -0.39830092
• Log P: -0.39830092
• 摩尔折射率: 107.8299 cm^3
• 极化性: 35.55878 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.72
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5