2-[4-({[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 517439
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2ccc(CC(=O)NC)cc2)CCC1)C
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N4O4S/c1-18-16(22)10-13-5-7-15(8-6-13)20-17(23)19-11-14-4-3-9-21(12-14)26(2,24)25/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: LALOKYIMIPTENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: 2-[4-({[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: N-methyl-2-(4-{[({[1-(methylsulfonyl)piperidin-3-yl]methyl}amino)carbonyl]amino}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567164
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5935348
• LogD (pH = 7.4): -0.59353507
• Log P: -0.59353477
• Molar Refractivity: 100.5634 cm^3
• Polarizability: 38.77219 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.24
• LOG S: -3.09
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 5