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

• ChemBase编号: 394987
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(C(=O)OCC)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O3/c1-3-30-23(29)18-10-8-11-25(15-18)16-19-20(22(28)26-12-5-4-6-13-26)24-21-17(2)9-7-14-27(19)21/h7,9,14,18H,3-6,8,10-13,15-16H2,1-2H3
• InChIKey: JFJJNKMAEJGIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.408579
• LogD (pH = 7.4): 2.0463767
• Log P: 2.4002976
• 摩尔折射率: 117.7852 cm^3
• 极化性: 44.513382 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.68
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4