(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 438328
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C19H20N4O2/c24-18(16-3-1-2-8-20-16)14-6-10-22(11-7-14)19(25)15-4-5-17-21-9-12-23(17)13-15/h1-5,8-9,12-14,18,24H,6-7,10-11H2
• InChIKey: WIZASHZIZVJIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: [1-(imidazo[1,2-a]pyridin-6-ylcarbonyl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04074467
• LogD (pH = 7.4): 0.611314
• Log P: 0.63643104
• 摩尔折射率: 95.0293 cm^3
• 极化性: 35.757717 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -1.35
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3