1-[1-(1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 558455
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1nc2n(c1F)ccc(c2)C)C
• InChI: InChI=1S/C21H30FN5O/c1-15-4-9-27-18(14-15)23-19(20(27)22)21(28)26-7-5-17(6-8-26)16(2)25-12-10-24(3)11-13-25/h4,9,14,16-17H,5-8,10-13H2,1-3H3
• InChIKey: MRWSSLQVDUQLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[1-(1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)ethyl]-4-methylpiperazine
• 别名: 3-fluoro-7-methyl-2-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5953261
• LogD (pH = 7.4): -0.18082844
• Log P: 1.7393811
• 摩尔折射率: 110.3863 cm^3
• 极化性: 41.25336 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.54
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3