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

• ChemBase编号: 847920
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: c12[nH]c(cc(=O)c1cccc2F)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C22H30FN3O3/c23-19-5-1-4-18-21(28)13-17(24-22(18)19)15-25-7-6-20(16(14-25)3-2-10-27)26-8-11-29-12-9-26/h1,4-5,13,16,20,27H,2-3,6-12,14-15H2,(H,24,28)/t16-,20+/m1/s1
• InChIKey: YPYQTUHJILYVAI-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methyl}quinolin-4(1H)-one

理论计算性质

JChem

• 极化性: 42.592922 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.284715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2994555
• LogD (pH = 7.4): 0.8470062
• Log P: 1.3897284
• 摩尔折射率: 114.3974 cm^3

Provided by Chembridge

• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.55