8-fluoro-3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 681891
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2CC(Cn3c(ncc3)C)CCC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C20H21FN4O2/c1-13-22-7-9-24(13)11-14-4-3-8-25(12-14)20(27)16-10-23-18-15(19(16)26)5-2-6-17(18)21/h2,5-7,9-10,14H,3-4,8,11-12H2,1H3,(H,23,26)
• InChIKey: ZADWLNDQLPBQBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8866525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83700037
• LogD (pH = 7.4): 1.1644343
• Log P: 1.1778685
• 摩尔折射率: 101.4574 cm^3
• 极化性: 37.31223 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3