N-benzyl-N-methyl-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 712075
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(c(n2c(n1)cccc2)CN(C1CC(NC(C1)(C)C)(C)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C27H37N5O/c1-26(2)16-21(17-27(3,4)29-26)30(5)19-22-24(28-23-14-10-11-15-32(22)23)25(33)31(6)18-20-12-8-7-9-13-20/h7-15,21,29H,16-19H2,1-6H3
• InChIKey: JHECEXUEOKFMAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-{[methyl(2,2,6,6-tetramethyl-4-piperidinyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7778505
• LogD (pH = 7.4): -0.029550161
• Log P: 3.0673249
• 摩尔折射率: 135.7394 cm^3
• 极化性: 51.999504 Å^3
• 极化表面积: 52.88 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: 3.73
• LOG S: -3.94
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6