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

• ChemBase编号: 693932
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H21FN4O/c1-15-18(25-9-5-4-8-19(25)22-15)13-23-10-11-24(20(26)14-23)12-16-6-2-3-7-17(16)21/h2-9H,10-14H2,1H3
• InChIKey: KAPKWEUNKLNYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.710443
• LogD (pH = 7.4): 1.535311
• Log P: 1.5663605
• 摩尔折射率: 99.5083 cm^3
• 极化性: 37.351265 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4