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

• ChemBase编号: 366015
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H23FN4O2/c1-13(2)26-10-8-23-20(26)14-5-4-9-25(12-14)21(28)16-11-24-18-15(19(16)27)6-3-7-17(18)22/h3,6-8,10-11,13-14H,4-5,9,12H2,1-2H3,(H,24,27)
• InChIKey: PYEFRYBRMHMSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.1315513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0814524
• LogD (pH = 7.4): 2.267122
• Log P: 2.4326
• 摩尔折射率: 106.0268 cm^3
• 极化性: 39.141514 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: 2.84
• LOG S: -4.41
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3