6-{[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 672008
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(c2nc3c(s2)cccc3)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc([nH]c1=O)CN1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c20-17(24)14-8-7-13(21-18(14)25)11-23-9-3-4-12(10-23)19-22-15-5-1-2-6-16(15)26-19/h1-2,5-8,12H,3-4,9-11H2,(H2,20,24)(H,21,25)
• InChIKey: CKHLXASVWXUJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1007577
• LogD (pH = 7.4): 0.660062
• Log P: 1.349972
• Molar Refractivity: 102.185 cm^3
• Polarizability: 39.640488 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.66
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4