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 ID: 832023
• Molecular Formular: C19H22FN5O2S
• Molecular Mass: 403.4736832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 6-[(4-fluoropiperidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.169132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6291144
• LogD (pH = 7.4): 0.02157648
• Log P: 0.36570984
• Molar Refractivity: 118.5614 cm^3
• Polarizability: 39.460094 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.95
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 5