3-(methanesulfonylmethyl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 528347
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: n1(ncc(c1)CN1CC(CS(=O)(=O)C)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-24-18-8-4-3-7-17(18)21-13-16(10-19-21)12-20-9-5-6-15(11-20)14-25(2,22)23/h3-4,7-8,10,13,15H,5-6,9,11-12,14H2,1-2H3
• InChIKey: HFIFNPICHMGQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(methanesulfonylmethyl)-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidine
• Synonyms: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[(methylsulfonyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.029552149
• LogD (pH = 7.4): 0.9785042
• Log P: 1.0328014
• Molar Refractivity: 100.0578 cm^3
• Polarizability: 39.626575 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -2.04
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6