{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase编号: 672050
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC=C)CC=C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCN(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)CC=C
• InChI: InChI=1S/C21H28N4O/c1-4-11-23(12-5-2)16-18-19(21(26)24-13-7-6-8-14-24)22-20-17(3)10-9-15-25(18)20/h4-5,9-10,15H,1-2,6-8,11-14,16H2,3H3
• InChIKey: CFBOHCAAGJNUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5607399
• LogD (pH = 7.4): 2.9666443
• Log P: 3.1310773
• 摩尔折射率: 108.365 cm^3
• 极化性: 40.307198 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 3.09
• LOG S: -2.67
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7