ethyl 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 481105
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C26H31N3O3/c1-3-32-25(31)26(12-7-10-21-8-5-4-6-9-21)13-16-28(17-14-26)24(30)22-19-29-15-11-20(2)18-23(29)27-22/h4-6,8-9,11,15,18-19H,3,7,10,12-14,16-17H2,1-2H3
• InChIKey: PXXWESSQXNVAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.55135
• LogD (pH = 7.4): 4.55609
• Log P: 4.5561504
• 摩尔折射率: 125.776 cm^3
• 极化性: 47.702785 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 4.09
• LOG S: -6.82
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6