1-(3-methoxyphenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-2-one

• ChemBase编号: 758193
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H18N6O3/c1-28-14-6-4-5-13(11-14)25-10-9-24(12-17(25)26)19(27)16-8-3-2-7-15(16)18-20-22-23-21-18/h2-8,11H,9-10,12H2,1H3,(H,20,21,22,23)
• InChIKey: RSQKJGSUBPMHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 4.133043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19061105
• LogD (pH = 7.4): -0.60352325
• Log P: 0.9989534
• 摩尔折射率: 114.264 cm^3
• 极化性: 38.482628 Å^3
• 极化表面积: 104.31 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.5
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3