6-(2-fluoro-4-methoxyphenyl)-2-[3-(hydroxymethyl)piperidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 515016
• 分子式: C21H23FN4O4
• 平均质量: 414.4301232
• 单一同位素质量: 414.17033346
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)c1)C(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1F)OC
• InChI: InChI=1S/C21H23FN4O4/c1-24-18(15-6-5-14(30-2)8-16(15)22)11-26-10-17(23-19(26)21(24)29)20(28)25-7-3-4-13(9-25)12-27/h5-6,8,10-11,13,27H,3-4,7,9,12H2,1-2H3
• InChIKey: RIKJNUDFYQJPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-2-[3-(hydroxymethyl)piperidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-2-[3-(hydroxymethyl)piperidine-1-carbonyl]-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-fluoro-4-methoxyphenyl)-2-{[3-(hydroxymethyl)piperidin-1-yl]carbonyl}-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 15.430611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7277241
• LogD (pH = 7.4): 0.7277241
• Log P: 0.7277241
• 摩尔折射率: 108.9731 cm^3
• 极化性: 40.353344 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.56
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4