1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 346676
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n12c(nc(c1)CCC(=O)N1CCN(Cc3cc(F)ccc3)CC1)cccc2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H23FN4O/c22-18-5-3-4-17(14-18)15-24-10-12-25(13-11-24)21(27)8-7-19-16-26-9-2-1-6-20(26)23-19/h1-6,9,14,16H,7-8,10-13,15H2
• InChIKey: BORWSLRCMNUIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: 2-{3-[4-(3-fluorobenzyl)-1-piperazinyl]-3-oxopropyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44353482
• LogD (pH = 7.4): 2.007778
• Log P: 2.0704865
• 摩尔折射率: 103.9159 cm^3
• 极化性: 39.267246 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.06
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5