ethyl 2-(4-{[3-(methanesulfonylmethyl)piperidine-1-carbonyl]amino}phenyl)acetate

• ChemBase ID: 517894
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O5S/c1-3-25-17(21)11-14-6-8-16(9-7-14)19-18(22)20-10-4-5-15(12-20)13-26(2,23)24/h6-9,15H,3-5,10-13H2,1-2H3,(H,19,22)
• InChIKey: MCNYSSVYHYBWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{[3-(methanesulfonylmethyl)piperidine-1-carbonyl]amino}phenyl)acetate
• IUPAC Traditional name: ethyl 2-{4-[3-(methanesulfonylmethyl)piperidine-1-carbonylamino]phenyl}acetate
• Synonyms: ethyl {4-[({3-[(methylsulfonyl)methyl]piperidin-1-yl}carbonyl)amino]phenyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6552247
• LogD (pH = 7.4): 0.65522426
• Log P: 0.6552247
• Molar Refractivity: 100.8486 cm^3
• Polarizability: 39.02353 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.48
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7