N-[1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidin-4-yl]methanesulfonamide

• ChemBase ID: 836936
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-26(24,25)21-17-5-7-22(8-6-17)12-16-10-15-9-13-3-2-4-14(13)11-18(15)20-19(16)23/h9-11,17,21H,2-8,12H2,1H3,(H,20,23)
• InChIKey: YSKYFHMXWOJNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidin-4-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidin-4-yl]methanesulfonamide
• Synonyms: N-{1-[(2-oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1509084
• LogD (pH = 7.4): 0.52953655
• Log P: 0.95341694
• Molar Refractivity: 104.4456 cm^3
• Polarizability: 39.800697 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.79
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 3