6-[(4-fluoropiperidin-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: 832023
• 分子式: C19H22FN5O2S
• 平均质量: 403.4736832
• 单一同位素质量: 403.14782419
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CCC(CC1)F)cc(s2)C
• Canonical SMILES: FC1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C19H22FN5O2S/c1-12-9-25-11-15(23-19(25)28-12)8-21-17(26)16-3-2-14(22-18(16)27)10-24-6-4-13(20)5-7-24/h2-3,9,11,13H,4-8,10H2,1H3,(H,21,26)(H,22,27)
• InChIKey: WKPMCJLQDPQMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluoropiperidin-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-fluoropiperidin-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-fluoropiperidin-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: 10.169132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6291144
• LogD (pH = 7.4): 0.02157648
• Log P: 0.36570984
• 摩尔折射率: 118.5614 cm^3
• 极化性: 39.460094 Å^3
• 极化表面积: 78.74 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.95
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5