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

• ChemBase编号: 849655
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)cccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H19FN6O/c20-15-5-3-4-14(12-15)13-25-8-10-26(11-9-25)19(27)17-7-2-1-6-16(17)18-21-23-24-22-18/h1-7,12H,8-11,13H2,(H,21,22,23,24)
• InChIKey: XNCUIVROZJBPPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.115985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4988477
• LogD (pH = 7.4): 0.64414483
• Log P: 0.44603437
• 摩尔折射率: 113.1711 cm^3
• 极化性: 37.769962 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 0.81
• LOG S: -2.56
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4