N-[3-({[(3-ethoxy-2-hydroxyphenyl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide

• ChemBase ID: 472992
• Molecular Formular: C23H31N3O5S
• Molecular Mass: 461.57434
• Monoisotopic Mass: 461.19844211
• SMILES: S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)cc(c1)CNCc1c(c(OCC)ccc1)O)C
• Canonical SMILES: CCOc1cccc(c1O)CNCc1cc(cc(c1)C(=O)N1CCCCC1)NS(=O)(=O)C
• InChI: InChI=1S/C23H31N3O5S/c1-3-31-21-9-7-8-18(22(21)27)16-24-15-17-12-19(14-20(13-17)25-32(2,29)30)23(28)26-10-5-4-6-11-26/h7-9,12-14,24-25,27H,3-6,10-11,15-16H2,1-2H3
• InChIKey: NNMPRDQLMDODEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(3-ethoxy-2-hydroxyphenyl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[3-({[(3-ethoxy-2-hydroxyphenyl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• Synonyms: N-[3-{[(3-ethoxy-2-hydroxybenzyl)amino]methyl}-5-(1-piperidinylcarbonyl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.912562
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1322784
• LogD (pH = 7.4): 0.5123254
• Log P: 0.9513978
• Molar Refractivity: 124.8083 cm^3
• Polarizability: 48.568333 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.2
• LOG S: -3.76
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 6