6-fluoro-2-{[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 834406
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(C1CN(Cc2nc3c(c(c2)O)cc(cc3)F)CCC1)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H24FN3O3/c21-15-3-4-18-17(10-15)19(25)11-16(22-18)13-23-5-1-2-14(12-23)20(26)24-6-8-27-9-7-24/h3-4,10-11,14H,1-2,5-9,12-13H2,(H,22,25)
• InChIKey: ZKNBPRQOUFGAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[3-(morpholin-4-ylcarbonyl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2739558
• LogD (pH = 7.4): 1.3162905
• Log P: 1.6438329
• 摩尔折射率: 99.1151 cm^3
• 极化性: 39.43043 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.73
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3