4-(1-ethyl-1H-imidazol-2-yl)-1-[(4-methanesulfonylphenyl)methyl]piperidine

• ChemBase ID: 824176
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(c3n(ccn3)CC)CC2)cc1)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O2S/c1-3-21-13-10-19-18(21)16-8-11-20(12-9-16)14-15-4-6-17(7-5-15)24(2,22)23/h4-7,10,13,16H,3,8-9,11-12,14H2,1-2H3
• InChIKey: NJQIZHXHYOKMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(4-methanesulfonylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-(1-ethylimidazol-2-yl)-1-[(4-methanesulfonylphenyl)methyl]piperidine
• Synonyms: 4-(1-ethyl-1H-imidazol-2-yl)-1-[4-(methylsulfonyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06754688
• LogD (pH = 7.4): 1.427363
• Log P: 1.609732
• Molar Refractivity: 97.4413 cm^3
• Polarizability: 38.080006 Å^3
• Polar Surface Area: 55.2 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: 0.71
• LOG S: -1.33
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5