3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 550205
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)C1CC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C19H28N2O4S/c1-14-12-16(25-2)6-9-18(14)20-19(22)10-5-15-4-3-11-21(13-15)26(23,24)17-7-8-17/h6,9,12,15,17H,3-5,7-8,10-11,13H2,1-2H3,(H,20,22)
• InChIKey: NTJHLWRJRJXMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(cyclopropylsulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2563322
• LogD (pH = 7.4): 2.2563322
• Log P: 2.2563322
• Molar Refractivity: 102.5818 cm^3
• Polarizability: 39.944138 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.25
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6