4-methanesulfonyl-N-[3-(2-methoxyacetamido)phenyl]piperazine-1-carboxamide

• ChemBase ID: 724120
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(NC(=O)COC)ccc2)CC1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N4O5S/c1-24-11-14(20)16-12-4-3-5-13(10-12)17-15(21)18-6-8-19(9-7-18)25(2,22)23/h3-5,10H,6-9,11H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: IGTPJTZLIJLGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-N-[3-(2-methoxyacetamido)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-methanesulfonyl-N-[3-(2-methoxyacetamido)phenyl]piperazine-1-carboxamide
• Synonyms: N-{3-[(methoxyacetyl)amino]phenyl}-4-(methylsulfonyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0425957
• LogD (pH = 7.4): -1.0425981
• Log P: -1.0425956
• Molar Refractivity: 94.6298 cm^3
• Polarizability: 35.843292 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.83
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4