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

• ChemBase编号: 385147
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c12c(nc(cc1O)CN1CCN(CCN3CCOCC3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C20H27FN4O2/c21-16-1-2-19-18(13-16)20(26)14-17(22-19)15-25-7-5-23(6-8-25)3-4-24-9-11-27-12-10-24/h1-2,13-14H,3-12,15H2,(H,22,26)
• InChIKey: FISJVMBZXHREOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.064378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0277957
• LogD (pH = 7.4): 0.88332725
• Log P: 1.6401694
• 摩尔折射率: 103.3408 cm^3
• 极化性: 41.261803 Å^3
• 极化表面积: 52.07 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: 0.99
• LOG S: -1.77
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 5