1-[3-(3,4-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-methylpiperazine

• ChemBase编号: 622545
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCN(CC2)C)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COc1ccc(cc1OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H24N6O3/c1-25-6-8-26(9-7-25)21(28)17-10-16(11-18(12-17)27-14-22-23-24-27)15-4-5-19(29-2)20(13-15)30-3/h4-5,10-14H,6-9H2,1-3H3
• InChIKey: ZWTYLDOOYNAKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-methylpiperazine
• IUPAC传统名: 1-[3-(3,4-dimethoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-4-methylpiperazine
• 别名: 1-{[3',4'-dimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.13436402
• LogD (pH = 7.4): 1.3827571
• Log P: 1.4876649
• 摩尔折射率: 115.9774 cm^3
• 极化性: 44.4739 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.95
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3