N-{[1-(4-phenylbenzenesulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 722194
• Molecular Formular: C23H24N2O4S
• Molecular Mass: 424.51266
• Monoisotopic Mass: 424.14567826
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2occc2)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N2O4S/c26-23(22-9-5-15-29-22)24-16-18-6-4-14-25(17-18)30(27,28)21-12-10-20(11-13-21)19-7-2-1-3-8-19/h1-3,5,7-13,15,18H,4,6,14,16-17H2,(H,24,26)
• InChIKey: MFDGKFOXYBBGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-phenylbenzenesulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(4-phenylbenzenesulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[1-(4-biphenylylsulfonyl)-3-piperidinyl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.120457
• LogD (pH = 7.4): 3.120457
• Log P: 3.120457
• Molar Refractivity: 115.7517 cm^3
• Polarizability: 46.16018 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -5.55
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5