3-(methanesulfonylmethyl)-1-[(3-phenoxyphenyl)methyl]piperidine

• ChemBase ID: 443714
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(Oc3ccccc3)ccc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H25NO3S/c1-25(22,23)16-18-8-6-12-21(15-18)14-17-7-5-11-20(13-17)24-19-9-3-2-4-10-19/h2-5,7,9-11,13,18H,6,8,12,14-16H2,1H3
• InChIKey: WFVJBRBZKRBXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)-1-[(3-phenoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(methanesulfonylmethyl)-1-[(3-phenoxyphenyl)methyl]piperidine
• Synonyms: 3-[(methylsulfonyl)methyl]-1-(3-phenoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2218412
• LogD (pH = 7.4): 2.493112
• Log P: 2.6049414
• Molar Refractivity: 101.4737 cm^3
• Polarizability: 40.356495 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.14
• LOG S: -3.5
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6