3-fluoro-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 316477
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C18H25FN4O2/c1-13-6-10-23-15(11-13)21-16(17(23)19)18(25)20-7-4-9-22-8-3-2-5-14(22)12-24/h6,10-11,14,24H,2-5,7-9,12H2,1H3,(H,20,25)
• InChIKey: UXZOLMSMOHVVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.593058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0851908
• LogD (pH = 7.4): -0.4485587
• Log P: 1.063239
• 摩尔折射率: 95.7406 cm^3
• 极化性: 35.586887 Å^3
• 极化表面积: 69.87 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.5
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6