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

• ChemBase编号: 366525
• 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)CN1C(C(=O)OC)CCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O3/c1-26(16-18-10-4-3-5-11-18)23(29)22-20(28-15-9-7-13-21(28)25-22)17-27-14-8-6-12-19(27)24(30)31-2/h3-5,7,9-11,13,15,19H,6,8,12,14,16-17H2,1-2H3
• InChIKey: SNHAJBLDYQBGTN-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-2-carboxylate
• IUPAC传统名: methyl 1-({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-2-carboxylate
• 别名: methyl 1-[(2-{[benzyl(methyl)amino]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3005471
• LogD (pH = 7.4): 2.7068048
• Log P: 2.715463
• 摩尔折射率: 120.21 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: 3.19
• LOG S: -3.09
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6