1-methyl-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine

• ChemBase编号: 827880
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-16-7-6-10-25-17(15-23-13-11-22(2)12-14-23)18(21-19(16)25)20(26)24-8-4-3-5-9-24/h6-7,10H,3-5,8-9,11-15H2,1-2H3
• InChIKey: GIVSYPNXNKZHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• 别名: 8-methyl-3-[(4-methylpiperazin-1-yl)methyl]-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8623805
• LogD (pH = 7.4): 0.89056534
• Log P: 1.5156971
• 摩尔折射率: 106.0897 cm^3
• 极化性: 39.739796 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.23
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3