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

• ChemBase编号: 693490
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(C(=O)OCC)CCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H30N4O3/c1-3-32-25(31)20-12-9-14-28(17-20)18-21-23(26-22-13-7-8-15-29(21)22)24(30)27(2)16-19-10-5-4-6-11-19/h4-8,10-11,13,15,20H,3,9,12,14,16-18H2,1-2H3
• InChIKey: WKNFYGUGTMTJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(2-{[benzyl(methyl)amino]carbonyl}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): 0.75989264
• LogD (pH = 7.4): 2.4014423
• Log P: 2.7609832
• 摩尔折射率: 125.2146 cm^3
• 极化性: 47.53594 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.85
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6