ethyl 3-[(3-methoxyphenyl)methyl]-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 733734
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nc2n(c1)cccc2C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H29N3O4/c1-4-32-24(30)25(15-19-9-5-10-20(14-19)31-3)11-7-13-28(17-25)23(29)21-16-27-12-6-8-18(2)22(27)26-21/h5-6,8-10,12,14,16H,4,7,11,13,15,17H2,1-3H3
• InChIKey: JLLLNCPWHGRXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6572335
• LogD (pH = 7.4): 3.6651475
• Log P: 3.6652493
• 摩尔折射率: 122.8832 cm^3
• 极化性: 46.620728 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.32
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4