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

• ChemBase ID: 690106
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2occc2)CCC1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c22-19(18-9-5-12-25-18)20-14-17-8-4-11-21(15-17)26(23,24)13-10-16-6-2-1-3-7-16/h1-3,5-7,9-10,12-13,17H,4,8,11,14-15H2,(H,20,22)/b13-10+
• InChIKey: JREYTTZWYORCFR-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: N-[(1-{[(E)-2-phenylvinyl]sulfonyl}-3-piperidinyl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6941924
• LogD (pH = 7.4): 1.6941923
• Log P: 1.6941924
• Molar Refractivity: 100.392 cm^3
• Polarizability: 38.795708 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: 2.35
• LOG S: -4.71
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5