ethyl 1-[3-({imidazo[1,2-a]pyridin-2-ylmethyl}carbamoyl)-6-(thiophen-2-yl)pyridin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 417122
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: c1(c(C(=O)NCc2nc3n(c2)cccc3)ccc(n1)c1sccc1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)NCc1nc2n(c1)cccc2)c1cccs1
• InChI: InChI=1S/C26H27N5O3S/c1-2-34-26(33)18-7-5-13-31(16-18)24-20(10-11-21(29-24)22-8-6-14-35-22)25(32)27-15-19-17-30-12-4-3-9-23(30)28-19/h3-4,6,8-12,14,17-18H,2,5,7,13,15-16H2,1H3,(H,27,32)
• InChIKey: BJSMBVXKSDNSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-({imidazo[1,2-a]pyridin-2-ylmethyl}carbamoyl)-6-(thiophen-2-yl)pyridin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-({imidazo[1,2-a]pyridin-2-ylmethyl}carbamoyl)-6-(thiophen-2-yl)pyridin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-{[(imidazo[1,2-a]pyridin-2-ylmethyl)amino]carbonyl}-6-(2-thienyl)-2-pyridinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.925132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1274369
• LogD (pH = 7.4): 3.6524448
• Log P: 3.6665835
• 摩尔折射率: 135.9868 cm^3
• 极化性: 52.181595 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 5.4
• LOG S: -8.45
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6