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

• ChemBase ID: 852041
• Molecular Formular: C20H30N2O4S
• Molecular Mass: 394.5282
• Monoisotopic Mass: 394.19262845
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3C(CC)CCCC3)cccc2)CC1)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H30N2O4S/c1-3-16-8-6-7-13-22(16)20(23)18-9-4-5-10-19(18)26-17-11-14-21(15-12-17)27(2,24)25/h4-5,9-10,16-17H,3,6-8,11-15H2,1-2H3
• InChIKey: ISCJFBDBTWHHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6517696
• LogD (pH = 7.4): 1.6517698
• Log P: 1.6517698
• Molar Refractivity: 105.8011 cm^3
• Polarizability: 41.655193 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -3.73
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3