3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 795578
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-12-11-13(2)20-17(24)16(12)18(25)22-7-9-23(10-8-22)19-21-14-5-3-4-6-15(14)26-19/h3-6,11H,7-10H2,1-2H3,(H,20,24)
• InChIKey: FVAAIYMYCXCKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0339365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2522101
• LogD (pH = 7.4): 2.2525692
• Log P: 2.2526643
• Molar Refractivity: 102.9289 cm^3
• Polarizability: 39.326504 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.94
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2