2-(4-fluorophenyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 821745
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O2/c23-18-7-4-16(5-8-18)20-15-27-13-17(6-9-21(27)25-20)22(29)24-10-2-12-26-11-1-3-19(28)14-26/h4-9,13,15,19,28H,1-3,10-12,14H2,(H,24,29)
• InChIKey: BYOLKIQNVUGWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.154504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3536048
• LogD (pH = 7.4): 0.5204294
• Log P: 1.8637102
• 摩尔折射率: 111.2801 cm^3
• 极化性: 42.867035 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: 1.98
• LOG S: -3.78
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6