6-[(4-hydroxypiperidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 472164
• 分子式: C19H23N5O3S
• 平均质量: 401.48262
• 单一同位素质量: 401.15216062
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CCC(CC1)O)cc(s2)C
• Canonical SMILES: OC1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C19H23N5O3S/c1-12-9-24-11-14(22-19(24)28-12)8-20-17(26)16-3-2-13(21-18(16)27)10-23-6-4-15(25)5-7-23/h2-3,9,11,15,25H,4-8,10H2,1H3,(H,20,26)(H,21,27)
• InChIKey: QLUACAWVBTXNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-hydroxypiperidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(4-hydroxypiperidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.169075
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4663804
• LogD (pH = 7.4): -0.83983886
• Log P: -0.5253819
• 摩尔折射率: 120.2535 cm^3
• 极化性: 40.358414 Å^3
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -3.29
• 极化表面积: 102.73 Å^2
• 可自由旋转的化学键: 5