4-[(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]benzoic acid

• ChemBase编号: 794289
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-14-18(25-11-3-9-22-21(25)23-14)19(26)24-10-2-4-16(13-24)12-15-5-7-17(8-6-15)20(27)28/h3,5-9,11,16H,2,4,10,12-13H2,1H3,(H,27,28)
• InChIKey: LABDIZDDTHITHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.070082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16357434
• LogD (pH = 7.4): -1.5108188
• Log P: 1.6079531
• 摩尔折射率: 106.6962 cm^3
• 极化性: 39.27434 Å^3
• 极化表面积: 87.8 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: 2.43
• LOG S: -4.03
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4