4-fluoro-N-[(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 850200
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1nc2n(c1)cccn2
• InChI: InChI=1S/C20H20FN5O2/c21-16-6-4-15(5-7-16)18(27)23-11-14-3-1-9-25(12-14)19(28)17-13-26-10-2-8-22-20(26)24-17/h2,4-8,10,13-14H,1,3,9,11-12H2,(H,23,27)
• InChIKey: XBIWGZMWEBNGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-N-[(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]benzamide
• 别名: 4-fluoro-N-{[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0201837
• LogD (pH = 7.4): 1.0201957
• Log P: 1.020196
• 摩尔折射率: 103.7211 cm^3
• 极化性: 37.725536 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.95
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4