3-(methanesulfonylmethyl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase ID: 718717
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(Cn3nccc3)ccc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H25N3O2S/c1-24(22,23)15-18-7-3-9-20(13-18)12-16-5-2-6-17(11-16)14-21-10-4-8-19-21/h2,4-6,8,10-11,18H,3,7,9,12-15H2,1H3
• InChIKey: JYJQENSYAQRYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.43466884
• LogD (pH = 7.4): 1.0486999
• Log P: 1.2569873
• Molar Refractivity: 108.7489 cm^3
• Polarizability: 38.188263 Å^3
• Polar Surface Area: 55.2 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: 0.71
• LOG S: -1.33
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6