1-(4-methylphenyl)-4-[2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 655874
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(C(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c2ccccc2)nnnc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-15-7-9-17(10-8-15)25-12-11-24(13-18(25)27)20(28)19(26-14-21-22-23-26)16-5-3-2-4-6-16/h2-10,14,19H,11-13H2,1H3
• InChIKey: OINHJPOVRAHHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303317
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5257815
• LogD (pH = 7.4): 1.5257816
• Log P: 1.5257816
• 摩尔折射率: 116.1427 cm^3
• 极化性: 39.084644 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: 2.56
• LOG S: -4.13
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4