1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperidin-3-amine

• ChemBase ID: 518601
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: S(=O)(=O)(N1CC(Nc2cc(c(cc2)OC)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c1-24-18-11-10-15(13-19(18)25-2)20-16-7-6-12-21(14-16)26(22,23)17-8-4-3-5-9-17/h3-5,8-11,13,16,20H,6-7,12,14H2,1-2H3
• InChIKey: UQYRGIZGIPCSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• Synonyms: N-(3,4-dimethoxyphenyl)-1-(phenylsulfonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3266761
• LogD (pH = 7.4): 2.449534
• Log P: 2.4513497
• Molar Refractivity: 102.4297 cm^3
• Polarizability: 39.860725 Å^3
• Polar Surface Area: 67.87 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: 3.35
• LOG S: -3.77
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3