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

• ChemBase编号: 580202
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: c12[nH]c(cc(=O)c1cccc2F)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C16H19FN2O3/c17-13-4-1-3-12-14(21)7-11(18-15(12)13)8-19-6-2-5-16(22,9-19)10-20/h1,3-4,7,20,22H,2,5-6,8-10H2,(H,18,21)
• InChIKey: MNFCIFUROURPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 9.182032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4966865
• LogD (pH = 7.4): 0.82151526
• Log P: 0.9656704
• 摩尔折射率: 84.0101 cm^3
• 极化性: 30.707544 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 2.28
• LOG S: -2.37
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3