1-{3-[2-(8-fluoroquinolin-2-yl)-1H-imidazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 457327
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(n(C2CN(C(=O)C(C)C)CCC2)ccn1)c1nc2c(F)cccc2cc1
• Canonical SMILES: O=C(N1CCCC(C1)n1ccnc1c1ccc2c(n1)c(F)ccc2)C(C)C
• InChI: InChI=1S/C21H23FN4O/c1-14(2)21(27)25-11-4-6-16(13-25)26-12-10-23-20(26)18-9-8-15-5-3-7-17(22)19(15)24-18/h3,5,7-10,12,14,16H,4,6,11,13H2,1-2H3
• InChIKey: NCMGDIUWFRTZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(8-fluoroquinolin-2-yl)-1H-imidazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 8-fluoro-2-[1-(1-isobutyrylpiperidin-3-yl)-1H-imidazol-2-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.742079
• LogD (pH = 7.4): 3.7440295
• Log P: 3.7440546
• 摩尔折射率: 111.4797 cm^3
• 极化性: 40.738216 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.81
• LOG S: -4.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3