4-methoxy-N-{[1-(2-methoxyacetyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 729441
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(NCC1CN(C(=O)COC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COCC(=O)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C16H24N2O5S/c1-22-12-16(19)18-9-3-4-13(11-18)10-17-24(20,21)15-7-5-14(23-2)6-8-15/h5-8,13,17H,3-4,9-12H2,1-2H3
• InChIKey: IIOVWWBBXBTASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{[1-(2-methoxyacetyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-{[1-(2-methoxyacetyl)piperidin-3-yl]methyl}benzenesulfonamide
• Synonyms: 4-methoxy-N-{[1-(methoxyacetyl)-3-piperidinyl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2270135
• LogD (pH = 7.4): 0.22667708
• Log P: 0.22701779
• Molar Refractivity: 90.4707 cm^3
• Polarizability: 35.934242 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -1.68
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4