1-(2-methylphenyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one

• ChemBase编号: 436458
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)CN(C(=O)c2ccc(Cn3nnnc3)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H20N6O2/c1-15-4-2-3-5-18(15)26-11-10-24(13-19(26)27)20(28)17-8-6-16(7-9-17)12-25-14-21-22-23-25/h2-9,14H,10-13H2,1H3
• InChIKey: JFGBKXXSELFASP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290221
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4934248
• LogD (pH = 7.4): 1.4934249
• Log P: 1.493425
• 摩尔折射率: 117.569 cm^3
• 极化性: 38.796112 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: 0.76
• LOG S: -2.59
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4