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

• ChemBase编号: 420538
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c12c(nc(cc1O)CN1C(CCN3CCOCC3)CCCC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H28FN3O2/c22-16-4-5-20-19(13-16)21(26)14-17(23-20)15-25-7-2-1-3-18(25)6-8-24-9-11-27-12-10-24/h4-5,13-14,18H,1-3,6-12,15H2,(H,23,26)
• InChIKey: CDLFBVHHFDPBJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.086443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3232958
• LogD (pH = 7.4): 1.9314775
• Log P: 2.7631428
• 摩尔折射率: 103.9683 cm^3
• 极化性: 41.576714 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 2.77
• LOG S: -3.28
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5