ethyl 4-[({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 498134
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c(n2c(n1)cccc2)CNC1CCN(C(=O)OCC)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H31N5O3/c1-3-33-25(32)29-15-12-20(13-16-29)26-17-21-23(27-22-11-7-8-14-30(21)22)24(31)28(2)18-19-9-5-4-6-10-19/h4-11,14,20,26H,3,12-13,15-18H2,1-2H3
• InChIKey: LCQZLROKLVZGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-{[(2-{[benzyl(methyl)amino]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.075351
• LogD (pH = 7.4): 0.5016502
• Log P: 1.8760148
• 摩尔折射率: 128.2688 cm^3
• 极化性: 48.675556 Å^3
• 极化表面积: 79.18 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.27
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6