3-(methanesulfonylmethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidine

• ChemBase ID: 616605
• Molecular Formular: C18H24N2O2S2
• Molecular Mass: 364.52536
• Monoisotopic Mass: 364.12792002
• SMILES: c1(ncc(s1)CN1CC(CS(=O)(=O)C)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C18H24N2O2S2/c1-14-6-3-4-8-17(14)18-19-10-16(23-18)12-20-9-5-7-15(11-20)13-24(2,21)22/h3-4,6,8,10,15H,5,7,9,11-13H2,1-2H3
• InChIKey: ZNSYCHUXUNEFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-(methanesulfonylmethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidine
• Synonyms: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3-[(methylsulfonyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0471549
• LogD (pH = 7.4): 2.3213346
• Log P: 2.434078
• Molar Refractivity: 110.3682 cm^3
• Polarizability: 39.84308 Å^3
• Polar Surface Area: 50.27 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: 2.63
• LOG S: -3.1
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5