6-fluoro-2-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 454586
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)([C@H]1N(Cc2nc3c(c(c2)O)cc(cc3)F)CCC1)N1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC[C@H]1C(=O)N1CCCCC1
• InChI: InChI=1S/C20H24FN3O2/c21-14-6-7-17-16(11-14)19(25)12-15(22-17)13-24-10-4-5-18(24)20(26)23-8-2-1-3-9-23/h6-7,11-12,18H,1-5,8-10,13H2,(H,22,25)/t18-/m0/s1
• InChIKey: YAWJNBDSBQNMAU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.943199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6473294
• LogD (pH = 7.4): 2.5363784
• Log P: 2.5794184
• 摩尔折射率: 97.3256 cm^3
• 极化性: 38.72606 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3