6-fluoro-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 792529
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c12c(nc(cc1O)CN1CCN(CCn3ncnc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H21FN6O/c19-14-1-2-17-16(9-14)18(26)10-15(22-17)11-24-5-3-23(4-6-24)7-8-25-13-20-12-21-25/h1-2,9-10,12-13H,3-8,11H2,(H,22,26)
• InChIKey: WXYZEZGTMCESKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.970114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50121707
• LogD (pH = 7.4): 1.0736243
• Log P: 1.3830866
• 摩尔折射率: 108.4137 cm^3
• 极化性: 37.851673 Å^3
• 极化表面积: 70.31 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.18
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5