methyl 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate

• ChemBase ID: 451673
• Molecular Formular: C20H28N2O6S
• Molecular Mass: 424.51112
• Monoisotopic Mass: 424.16680763
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3C(C(=O)OC)CCCC3)cccc2)CC1)C
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H28N2O6S/c1-27-20(24)17-8-5-6-12-22(17)19(23)16-7-3-4-9-18(16)28-15-10-13-21(14-11-15)29(2,25)26/h3-4,7,9,15,17H,5-6,8,10-14H2,1-2H3
• InChIKey: ZUGFPHKGJOCHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate
• Synonyms: methyl 1-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.548506
• LogD (pH = 7.4): 0.548506
• Log P: 0.548506
• Molar Refractivity: 107.4573 cm^3
• Polarizability: 42.492783 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.5
• LOG S: -2.82
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 4