4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-1-phenylpiperazin-2-one

• ChemBase编号: 489952
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CC(=O)N(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C20H20N6O2/c1-15-21-22-23-26(15)13-16-7-9-17(10-8-16)20(28)24-11-12-25(19(27)14-24)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3
• InChIKey: WQADJWQGUMGIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-1-phenylpiperazin-2-one
• 别名: 4-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291838
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1030678
• LogD (pH = 7.4): 1.1030682
• Log P: 1.1030684
• 摩尔折射率: 116.9685 cm^3
• 极化性: 38.792988 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.13
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4