3-butyl-4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-methylpiperazin-2-one

• ChemBase编号: 722679
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C18H23FN4O2/c1-4-5-6-13-17(24)21(3)9-10-22(13)18(25)15-16(19)23-11-12(2)7-8-14(23)20-15/h7-8,11,13H,4-6,9-10H2,1-3H3
• InChIKey: DCTVJQFRHNWUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• 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
• Acid pKa: 19.086712
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9154264
• LogD (pH = 7.4): 1.9155697
• Log P: 1.9155715
• 摩尔折射率: 93.5994 cm^3
• 极化性: 34.669727 Å^3

Provided by Chembridge

• 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
• Log P: 1.34
• LOG S: -2.87