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

• ChemBase编号: 685134
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C28H34N4O4/c1-2-35-28(34)25-10-3-5-14-31(25)19-21-8-7-9-23(18-21)36-22-12-16-30(17-13-22)27(33)24-20-32-15-6-4-11-26(32)29-24/h4,6-9,11,15,18,20,22,25H,2-3,5,10,12-14,16-17,19H2,1H3
• InChIKey: ZFRJPWXSHAIKFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9273697
• LogD (pH = 7.4): 3.0135677
• Log P: 3.0800078
• 摩尔折射率: 138.4527 cm^3
• 极化性: 53.01607 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -5.12
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6