2-(3-methoxypropyl)-1-phenylmethanesulfonylpiperidine

• ChemBase ID: 740250
• Molecular Formular: C16H25NO3S
• Molecular Mass: 311.4396
• Monoisotopic Mass: 311.15551467
• SMILES: S(=O)(=O)(N1C(CCCOC)CCCC1)Cc1ccccc1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C16H25NO3S/c1-20-13-7-11-16-10-5-6-12-17(16)21(18,19)14-15-8-3-2-4-9-15/h2-4,8-9,16H,5-7,10-14H2,1H3
• InChIKey: QXBYTFVJKXYELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1-phenylmethanesulfonylpiperidine
• IUPAC Traditional name: 2-(3-methoxypropyl)-1-phenylmethanesulfonylpiperidine
• Synonyms: 1-(benzylsulfonyl)-2-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.96
• LOG S: -4.0
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 84.9624 cm^3
• Polarizability: 34.014496 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.229245
• LogD (pH = 7.4): 2.229245
• Log P: 2.229245