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

• ChemBase编号: 728851
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(n2c(nc1c1ccc(cc1)F)cccc2)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1CN1CCCN(CC1)C(=O)C)cccc2
• InChI: InChI=1S/C21H23FN4O/c1-16(27)25-11-4-10-24(13-14-25)15-19-21(17-6-8-18(22)9-7-17)23-20-5-2-3-12-26(19)20/h2-3,5-9,12H,4,10-11,13-15H2,1H3
• InChIKey: LKLSEHBBVDEIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2-(4-fluorophenyl)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): -0.5212126
• LogD (pH = 7.4): 1.2916625
• Log P: 1.9306986
• 摩尔折射率: 104.5239 cm^3
• 极化性: 40.618816 Å^3
• 极化表面积: 40.85 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: 2.37
• LOG S: -3.9
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3