3-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 762112
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1CCN(Cc2c(=O)[nH]c3c(c2)cccc3)CC1)N1CCCC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c23-18-16(13-15-5-1-2-6-17(15)19-18)14-20-9-11-22(12-10-20)26(24,25)21-7-3-4-8-21/h1-2,5-6,13H,3-4,7-12,14H2,(H,19,23)
• InChIKey: MDVLZXLEONLEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2491544
• LogD (pH = 7.4): 0.36898953
• Log P: 0.38681614
• Molar Refractivity: 103.1692 cm^3
• Polarizability: 39.64643 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.37
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2