8-fluoro-2-{[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 728859
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: C(=O)(N1CCN(Cc2nc3c(c(c2)O)cccc3F)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H23FN4O3/c20-16-3-1-2-15-17(25)12-14(21-18(15)16)13-22-4-6-23(7-5-22)19(26)24-8-10-27-11-9-24/h1-3,12H,4-11,13H2,(H,21,25)
• InChIKey: DWHGNIIXGIMGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.965764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8663684
• LogD (pH = 7.4): 0.95964265
• Log P: 0.9622258
• 摩尔折射率: 98.063 cm^3
• 极化性: 38.746906 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.13
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 2