1-{[4-(benzyloxy)phenyl]methyl}-3-(methanesulfonylmethyl)piperidine

• ChemBase ID: 827415
• Molecular Formular: C21H27NO3S
• Molecular Mass: 373.50898
• Monoisotopic Mass: 373.17116473
• SMILES: S(=O)(=O)(CC1CN(Cc2ccc(OCc3ccccc3)cc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C21H27NO3S/c1-26(23,24)17-20-8-5-13-22(15-20)14-18-9-11-21(12-10-18)25-16-19-6-3-2-4-7-19/h2-4,6-7,9-12,20H,5,8,13-17H2,1H3
• InChIKey: DVIBFURVGPDPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(benzyloxy)phenyl]methyl}-3-(methanesulfonylmethyl)piperidine
• IUPAC Traditional name: 1-{[4-(benzyloxy)phenyl]methyl}-3-(methanesulfonylmethyl)piperidine
• Synonyms: 1-[4-(benzyloxy)benzyl]-3-[(methylsulfonyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2138933
• LogD (pH = 7.4): 2.5406444
• Log P: 2.671456
• Molar Refractivity: 106.3087 cm^3
• Polarizability: 42.137974 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -3.24
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7