{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({2-[4-(propan-2-yloxy)phenyl]ethyl})amine

• ChemBase编号: 781418
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc2n(c1CNCCc1ccc(OC(C)C)cc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C26H34N4O2/c1-19(2)32-22-11-9-21(10-12-22)13-14-27-18-23-24(26(31)29-15-5-4-6-16-29)28-25-20(3)8-7-17-30(23)25/h7-12,17,19,27H,4-6,13-16,18H2,1-3H3
• InChIKey: GRSCDRASLAGZNC-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}({2-[4-(propan-2-yloxy)phenyl]ethyl})amine
• IUPAC传统名: [2-(4-isopropoxyphenyl)ethyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(4-isopropoxyphenyl)-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92758363
• LogD (pH = 7.4): 2.4689047
• Log P: 3.9143758
• 摩尔折射率: 129.7431 cm^3
• 极化性: 49.137386 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.89
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7