ethyl 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 692373
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)C)Cc1ccccc1C
• InChI: InChI=1S/C25H29N3O3/c1-4-31-24(30)25(14-20-9-6-5-8-19(20)3)12-7-13-27(17-25)23(29)21-16-28-15-18(2)10-11-22(28)26-21/h5-6,8-11,15-16H,4,7,12-14,17H2,1-3H3
• InChIKey: VOVBKOZIJQAEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.327433
• LogD (pH = 7.4): 4.336229
• Log P: 4.336342
• 摩尔折射率: 121.4612 cm^3
• 极化性: 45.858505 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.43
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4