1-[2-(1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 445009
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C20H25FN4O2/c1-14-4-2-10-25-18(21)17(22-19(14)25)20(27)24-12-7-15(8-13-24)6-11-23-9-3-5-16(23)26/h2,4,10,15H,3,5-9,11-13H2,1H3
• InChIKey: PLWBTKTTZDJTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-(2-{1-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• Log P: 0.66
• LOG S: -2.48
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 101.7619 cm^3
• 极化性: 37.617634 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2960663
• LogD (pH = 7.4): 1.296197
• Log P: 1.2961987