1-{[({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 515511
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c12n(cc(n1)CNC(=O)CN1CCC(C(=O)N)CC1)ccc(c2)C
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C17H23N5O2/c1-12-2-7-22-10-14(20-15(22)8-12)9-19-16(23)11-21-5-3-13(4-6-21)17(18)24/h2,7-8,10,13H,3-6,9,11H2,1H3,(H2,18,24)(H,19,23)
• InChIKey: QEUYYYIXMXVNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-{[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.7872505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.752413
• LogD (pH = 7.4): -0.8244656
• Log P: -0.5432757
• 摩尔折射率: 92.0057 cm^3
• 极化性: 34.85126 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.79
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5