N-(4-fluoro-2-methylphenyl)-3-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide

• ChemBase编号: 356232
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C23H26FN5O2/c1-15-13-18(24)7-8-19(15)27-20(30)9-6-17-5-3-11-28(14-17)22(31)21-16(2)26-23-25-10-4-12-29(21)23/h4,7-8,10,12-13,17H,3,5-6,9,11,14H2,1-2H3,(H,27,30)
• InChIKey: IUQOIEHCWAZEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0312426
• LogD (pH = 7.4): 2.0313175
• Log P: 2.0313184
• 摩尔折射率: 119.1463 cm^3
• 极化性: 43.272648 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -6.02
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5