4-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperazine-2-carboxylic acid

• ChemBase编号: 544386
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(n(nnn1)c1ccc(Oc2ccccc2)cc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nnnn1c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H18N6O3/c25-17(26)16-12-23(11-10-19-16)18-20-21-22-24(18)13-6-8-15(9-7-13)27-14-4-2-1-3-5-14/h1-9,16,19H,10-12H2,(H,25,26)
• InChIKey: FAVCECUWVILYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[1-(4-phenoxyphenyl)-1,2,3,4-tetrazol-5-yl]piperazine-2-carboxylic acid
• 别名: 4-[1-(4-phenoxyphenyl)-1H-tetrazol-5-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1311916
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.013964483
• LogD (pH = 7.4): -0.022838155
• Log P: -0.013919452
• 摩尔折射率: 99.7209 cm^3
• 极化性: 37.656662 Å^3
• 极化表面积: 105.4 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: 7
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.78
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5