N-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 517751
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc3c(nc2C)cccc3)CC1)C
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H22N4O2S/c1-12-16(18-15-6-4-3-5-14(15)17-12)11-20-9-7-13(8-10-20)19-23(2,21)22/h3-6,13,19H,7-11H2,1-2H3
• InChIKey: VNPYHKYCDBFTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3079078
• LogD (pH = 7.4): -0.11232946
• Log P: -0.021619592
• Molar Refractivity: 88.489 cm^3
• Polarizability: 36.810596 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -1.15
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3