1-({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-2-carboxamide

• ChemBase编号: 629114
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(n2c(n1)cccc2)CN1C(C(=O)N)CCCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCCCC1C(=O)N)cccc2)C
• InChI: InChI=1S/C20H29N5O2/c1-3-4-11-23(2)20(27)18-16(25-13-8-6-10-17(25)22-18)14-24-12-7-5-9-15(24)19(21)26/h6,8,10,13,15H,3-5,7,9,11-12,14H2,1-2H3,(H2,21,26)
• InChIKey: OEPOXBQBXZBRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-2-carboxamide
• IUPAC传统名: 1-({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-2-carboxamide
• 别名: 3-{[2-(aminocarbonyl)piperidin-1-yl]methyl}-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.736941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4685007
• LogD (pH = 7.4): 1.3261944
• Log P: 1.3620522
• 摩尔折射率: 106.5241 cm^3
• 极化性: 40.235306 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.49
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7