6-chloro-3-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 846817
• 分子式: C16H20ClFN4O2
• 平均质量: 354.8070032
• 单一同位素质量: 354.1258818
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1nc2n(c1F)cc(cc2)Cl
• InChI: InChI=1S/C16H20ClFN4O2/c17-11-4-5-13-20-14(15(18)22(13)9-11)16(24)19-6-8-21-7-2-1-3-12(21)10-23/h4-5,9,12,23H,1-3,6-8,10H2,(H,19,24)
• InChIKey: YRTRLZADKAFBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.56643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1996815
• LogD (pH = 7.4): 0.53493696
• Log P: 1.0939026
• 摩尔折射率: 90.6388 cm^3
• 极化性: 33.939503 Å^3
• 极化表面积: 69.87 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: 1.49
• LOG S: -3.06
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 5