8-fluoro-2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 427663
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: c12[nH]c(cc(=O)c1cccc2F)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C21H27FN2O3/c1-14-12-24(8-7-21(14,26)15-5-9-27-10-6-15)13-16-11-19(25)17-3-2-4-18(22)20(17)23-16/h2-4,11,14-15,26H,5-10,12-13H2,1H3,(H,23,25)/t14-,21+/m1/s1
• InChIKey: QZGURTYDYBZJRL-SZNDQCEHSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]methyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.207894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10356826
• LogD (pH = 7.4): 1.7250551
• Log P: 1.934282
• 摩尔折射率: 105.6485 cm^3
• 极化性: 39.227654 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.43
• LOG S: -3.85
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3