3-(methanesulfonylmethyl)-1-[(5-phenylthiophen-2-yl)methyl]piperidine

• ChemBase ID: 469017
• Molecular Formular: C18H23NO2S2
• Molecular Mass: 349.51072
• Monoisotopic Mass: 349.11702098
• SMILES: S(=O)(=O)(CC1CN(Cc2sc(cc2)c2ccccc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H23NO2S2/c1-23(20,21)14-15-6-5-11-19(12-15)13-17-9-10-18(22-17)16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3
• InChIKey: DZLLTHDHQFEVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)-1-[(5-phenylthiophen-2-yl)methyl]piperidine
• IUPAC Traditional name: 3-(methanesulfonylmethyl)-1-[(5-phenylthiophen-2-yl)methyl]piperidine
• Synonyms: 3-[(methylsulfonyl)methyl]-1-[(5-phenyl-2-thienyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65284956
• LogD (pH = 7.4): 2.2973194
• Log P: 2.661467
• Molar Refractivity: 97.0431 cm^3
• Polarizability: 39.63829 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -3.07
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5