2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 661590
• 分子式: C14H18FN7O
• 平均质量: 319.3374232
• 单一同位素质量: 319.15568645
• SMILES: n1(c(nnn1)N)CC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C14H18FN7O/c15-12-3-1-2-11(8-12)9-20-4-6-21(7-5-20)13(23)10-22-14(16)17-18-19-22/h1-3,8H,4-7,9-10H2,(H2,16,17,19)
• InChIKey: FUWHPPTWUMUUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-{2-[4-(3-fluorobenzyl)piperazin-1-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7843458
• LogD (pH = 7.4): 0.010653867
• Log P: 0.040723216
• 摩尔折射率: 96.2876 cm^3
• 极化性: 30.77974 Å^3
• 极化表面积: 93.17 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: 1.37
• LOG S: -2.7
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4