1-(ethanesulfonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase ID: 639134
• Molecular Formular: C16H25NO3S
• Molecular Mass: 311.4396
• Monoisotopic Mass: 311.15551467
• SMILES: S(=O)(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)S(=O)(=O)CC
• InChI: InChI=1S/C16H25NO3S/c1-3-21(18,19)17-11-5-7-15(13-17)10-9-14-6-4-8-16(12-14)20-2/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3
• InChIKey: FTHOCEYIDGVEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-(ethanesulfonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• Synonyms: 1-(ethylsulfonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5017087
• LogD (pH = 7.4): 2.5017087
• Log P: 2.5017087
• Molar Refractivity: 85.1065 cm^3
• Polarizability: 33.92576 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.41
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3