N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 346723
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCC(CN1CCNCC1)O
• Canonical SMILES: OC(CN1CCNCC1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c27-18(14-25-10-8-22-9-11-25)12-23-21(28)17-6-7-20-24-19(15-26(20)13-17)16-4-2-1-3-5-16/h1-7,13,15,18,22,27H,8-12,14H2,(H,23,28)
• InChIKey: LYWMZPCOENGFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(2-hydroxy-3-piperazin-1-ylpropyl)-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030614
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6275818
• LogD (pH = 7.4): -1.1152927
• Log P: 0.7193227
• 摩尔折射率: 109.4127 cm^3
• 极化性: 42.910286 Å^3
• 极化表面积: 81.9 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: 5
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.67
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 6