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

• ChemBase编号: 864071
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(C(=O)N)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N5O2/c1-26(15-17-7-3-2-4-8-17)23(30)21-19(28-12-6-5-9-20(28)25-21)16-27-13-10-18(11-14-27)22(24)29/h2-9,12,18H,10-11,13-16H2,1H3,(H2,24,29)
• InChIKey: ZQVCPDHUAZTYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxamide
• 别名: 3-{[4-(aminocarbonyl)-1-piperidinyl]methyl}-N-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.763233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9434969
• LogD (pH = 7.4): 0.7780743
• Log P: 1.2954313
• 摩尔折射率: 117.6731 cm^3
• 极化性: 44.29606 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.26
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 6