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

• ChemBase编号: 847745
• 分子式: C19H17FN6O2
• 平均质量: 380.3756832
• 单一同位素质量: 380.13970203
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H17FN6O2/c1-25-23-17(22-24-25)12-5-7-13(8-6-12)19(28)26-10-9-21-18(27)16(26)14-3-2-4-15(20)11-14/h2-8,11,16H,9-10H2,1H3,(H,21,27)
• InChIKey: HCKFFBIPEVMVMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.003157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2789006
• LogD (pH = 7.4): 2.2788997
• Log P: 2.2789006
• 摩尔折射率: 122.9168 cm^3
• 极化性: 37.41524 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.13
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3