ethyl 1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 791936
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: n12c(nc(c1)CCC(=O)N1CC(C(=O)OCC)(CCOc3ccccc3)CCC1)cccc2
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1nc2n(c1)cccc2)CCOc1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-2-32-25(31)26(15-18-33-22-9-4-3-5-10-22)14-8-17-29(20-26)24(30)13-12-21-19-28-16-7-6-11-23(28)27-21/h3-7,9-11,16,19H,2,8,12-15,17-18,20H2,1H3
• InChIKey: JCTSTXRXZVMWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2465909
• LogD (pH = 7.4): 2.958596
• Log P: 2.9859679
• 摩尔折射率: 126.073 cm^3
• 极化性: 48.744476 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.22
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8