(3S)-N-benzyl-3-(3-methoxyphenyl)piperidine-1-sulfonamide

• ChemBase ID: 697387
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: S(=O)(=O)(N1C[C@H](c2cc(OC)ccc2)CCC1)NCc1ccccc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCCN(C1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H24N2O3S/c1-24-19-11-5-9-17(13-19)18-10-6-12-21(15-18)25(22,23)20-14-16-7-3-2-4-8-16/h2-5,7-9,11,13,18,20H,6,10,12,14-15H2,1H3/t18-/m1/s1
• InChIKey: DPUUFCCCMQOPHD-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-benzyl-3-(3-methoxyphenyl)piperidine-1-sulfonamide
• IUPAC Traditional name: (3S)-N-benzyl-3-(3-methoxyphenyl)piperidine-1-sulfonamide
• Synonyms: (3S)-N-benzyl-3-(3-methoxyphenyl)piperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5956674
• LogD (pH = 7.4): 2.5955412
• Log P: 2.595669
• Molar Refractivity: 99.3161 cm^3
• Polarizability: 39.590553 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.26
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4