1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 730756
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C(C(=O)N)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: NC(=O)C1CCCCN1Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-15-8-7-13-26-17(14-25-12-6-3-9-16(25)19(22)27)18(23-20(15)26)21(28)24-10-4-2-5-11-24/h7-8,13,16H,2-6,9-12,14H2,1H3,(H2,22,27)
• InChIKey: DSHZGKCTVOLFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-2-carboxamide
• 别名: 1-{[8-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.72711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53478837
• LogD (pH = 7.4): 1.3684379
• Log P: 1.4019407
• 摩尔折射率: 109.8337 cm^3
• 极化性: 41.273464 Å^3
• 极化表面积: 83.94 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.47
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4