2-(4-methyl-3-phenylpiperazine-1-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 325268
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C(=O)c2c(cc(n3nnnc3)cc2)O)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C19H20N6O2/c1-23-9-10-24(12-17(23)14-5-3-2-4-6-14)19(27)16-8-7-15(11-18(16)26)25-13-20-21-22-25/h2-8,11,13,17,26H,9-10,12H2,1H3
• InChIKey: ZOJQFXZJDIHNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-3-phenylpiperazine-1-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-(4-methyl-3-phenylpiperazine-1-carbonyl)-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.030127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8978211
• LogD (pH = 7.4): 2.0775313
• Log P: 2.0039434
• 摩尔折射率: 104.1785 cm^3
• 极化性: 38.699444 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.03
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3