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

• ChemBase编号: 826913
• 分子式: C15H19FN6O
• 平均质量: 318.3493632
• 单一同位素质量: 318.16043748
• SMILES: n1nn(cn1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H19FN6O/c16-14-3-1-2-13(10-14)11-20-6-8-21(9-7-20)15(23)4-5-22-12-17-18-19-22/h1-3,10,12H,4-9,11H2
• InChIKey: LAWXOJAXIBTXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(3-fluorobenzyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46516252
• LogD (pH = 7.4): 0.38707525
• Log P: 0.4224119
• 摩尔折射率: 96.8133 cm^3
• 极化性: 31.451231 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.13
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5