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

• ChemBase编号: 479531
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: C1(=O)N(CCN(C1C)CCCn1nnnc1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)CCCn1nnnc1C
• InChI: InChI=1S/C17H24N6O2/c1-13-17(24)22(15-5-7-16(25-3)8-6-15)12-11-21(13)9-4-10-23-14(2)18-19-20-23/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: ZUOPQHJFHYUUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.57726
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.53303605
• LogD (pH = 7.4): 0.510487
• Log P: 0.5703
• 摩尔折射率: 107.3257 cm^3
• 极化性: 35.939392 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: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.4
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6