ethyl 4-({4-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)piperazine-1-carboxylate

• ChemBase编号: 718833
• 分子式: C28H35N5O4
• 平均质量: 505.6086
• 单一同位素质量: 505.26890463
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C28H35N5O4/c1-2-36-28(35)31-16-14-30(15-17-31)18-22-8-10-24(11-9-22)37-21-23-6-5-13-33(19-23)27(34)25-20-32-12-4-3-7-26(32)29-25/h3-4,7-12,20,23H,2,5-6,13-19,21H2,1H3
• InChIKey: VTSBZJVTOLDQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5141438
• LogD (pH = 7.4): 2.5338373
• Log P: 2.5892706
• 摩尔折射率: 142.3758 cm^3
• 极化性: 54.158623 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.16
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6