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

• ChemBase ID: 549008
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H22N4O2S/c1-13(2)15-8-7-14(18(25)21-15)19(26)23-9-11-24(12-10-23)20-22-16-5-3-4-6-17(16)27-20/h3-8,13H,9-12H2,1-2H3,(H,21,25)
• InChIKey: TWHLFMQZJKCKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8963428
• LogD (pH = 7.4): 2.896597
• Log P: 2.8967981
• Molar Refractivity: 107.6425 cm^3
• Polarizability: 41.166508 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.29
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3