1-(cyclopropanesulfonyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 818598
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)C1CC1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H22N2O4S/c22-19(15-3-1-11-21(13-15)26(23,24)17-9-10-17)20-16-7-5-14(6-8-16)18-4-2-12-25-18/h2,4-8,12,15,17H,1,3,9-11,13H2,(H,20,22)
• InChIKey: NXABHCQDGMMIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropanesulfonyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropanesulfonyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(cyclopropylsulfonyl)-N-[4-(2-furyl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.624668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0528376
• LogD (pH = 7.4): 2.0528374
• Log P: 2.0528376
• Molar Refractivity: 99.3514 cm^3
• Polarizability: 39.770115 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.47
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4