4-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 700277
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C18H16N6O3/c25-16-10-14(24-12-19-20-21-24)6-7-15(16)18(27)22-8-9-23(17(26)11-22)13-4-2-1-3-5-13/h1-7,10,12,25H,8-9,11H2
• InChIKey: FVADEYAWJBMZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzoyl]-1-phenylpiperazin-2-one
• 别名: 4-[2-hydroxy-4-(1H-tetrazol-1-yl)benzoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.992277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2585381
• LogD (pH = 7.4): 1.1618599
• Log P: 1.2599236
• 摩尔折射率: 99.3544 cm^3
• 极化性: 36.572174 Å^3
• 极化表面积: 104.45 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: 0.04
• LOG S: -2.62
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3