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

• ChemBase编号: 476567
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(C(=O)OC)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O3/c1-26(16-18-8-4-3-5-9-18)23(29)22-20(28-13-7-6-10-21(28)25-22)17-27-14-11-19(12-15-27)24(30)31-2/h3-10,13,19H,11-12,14-17H2,1-2H3
• InChIKey: GMGDOWFVQLRBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6202061
• LogD (pH = 7.4): 2.0639982
• Log P: 2.248268
• 摩尔折射率: 120.62 cm^3
• 极化性: 45.69532 Å^3
• 极化表面积: 67.15 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: 2.09
• LOG S: -3.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6