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

• ChemBase编号: 615382
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(C2CN(Cc3[nH]c4c(c(=O)c3)cccc4F)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C19H21FN4O/c1-23-9-7-21-19(23)13-4-3-8-24(11-13)12-14-10-17(25)15-5-2-6-16(20)18(15)22-14/h2,5-7,9-10,13H,3-4,8,11-12H2,1H3,(H,22,25)
• InChIKey: FPDLETHMXOIJLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.229948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.079920776
• LogD (pH = 7.4): 2.0530043
• Log P: 2.355178
• 摩尔折射率: 98.2591 cm^3
• 极化性: 35.6745 Å^3
• 极化表面积: 50.16 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: 3.56
• LOG S: -3.71
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3