3-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenol

• ChemBase编号: 673869
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H20N4O2/c1-14-5-6-23-13-17(20-18(23)11-14)19(25)22-9-7-21(8-10-22)15-3-2-4-16(24)12-15/h2-6,11-13,24H,7-10H2,1H3
• InChIKey: IYCXVIFAWUMIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenol
• IUPAC传统名: 3-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenol
• 别名: 3-{4-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 9.769025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3862991
• LogD (pH = 7.4): 2.38958
• Log P: 2.391488
• 摩尔折射率: 98.0069 cm^3
• 极化性: 35.872063 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.85
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 2