(2S)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-2-carboxamide

• ChemBase编号: 531336
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@H]1NCCCC1
• Canonical SMILES: O=C([C@@H]1CCCCN1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H20N4O/c18-13(10-5-1-3-7-14-10)16-12-9-15-11-6-2-4-8-17(11)12/h9-10,14H,1-8H2,(H,16,18)/t10-/m0/s1
• InChIKey: ZDKKQCYCCINFFT-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-2-carboxamide
• IUPAC传统名: (2S)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-2-carboxamide
• 别名: (2S)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.350345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6902335
• LogD (pH = 7.4): -0.45092365
• Log P: 0.7708626
• 摩尔折射率: 69.9844 cm^3
• 极化性: 26.675156 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.49
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 2