N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 643809
• Molecular Formular: C24H28N2O4S
• Molecular Mass: 440.55512
• Monoisotopic Mass: 440.17697839
• SMILES: S(=O)(=O)(NCC1CN(Cc2ccc(c3occc3)cc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H28N2O4S/c1-29-22-10-12-23(13-11-22)31(27,28)25-16-20-4-2-14-26(18-20)17-19-6-8-21(9-7-19)24-5-3-15-30-24/h3,5-13,15,20,25H,2,4,14,16-18H2,1H3
• InChIKey: BPCOJDDCLWDQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-4-methoxybenzenesulfonamide
• Synonyms: N-({1-[4-(2-furyl)benzyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4550085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97313774
• LogD (pH = 7.4): 2.7469425
• Log P: 3.6061902
• Molar Refractivity: 121.8858 cm^3
• Polarizability: 49.21196 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.94
• LOG S: -4.53
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6