6-(4-fluorophenyl)-2-(4-hydroxypiperidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 657417
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O3/c1-22-16(12-2-4-13(20)5-3-12)11-24-10-15(21-17(24)19(22)27)18(26)23-8-6-14(25)7-9-23/h2-5,10-11,14,25H,6-9H2,1H3
• InChIKey: BBNSZEFMPSPQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-(4-hydroxypiperidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(4-fluorophenyl)-2-(4-hydroxypiperidine-1-carbonyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(4-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)carbonyl]-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38323787
• LogD (pH = 7.4): 0.38323787
• Log P: 0.38323787
• 摩尔折射率: 97.7907 cm^3
• 极化性: 35.97464 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.0
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 2