3-(1-butyl-1H-imidazol-2-yl)-1-phenylmethanesulfonylpiperidine

• ChemBase ID: 476178
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CCCC)CCC1)Cc1ccccc1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O2S/c1-2-3-12-21-14-11-20-19(21)18-10-7-13-22(15-18)25(23,24)16-17-8-5-4-6-9-17/h4-6,8-9,11,14,18H,2-3,7,10,12-13,15-16H2,1H3
• InChIKey: BNCBRFQBFDMFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-phenylmethanesulfonylpiperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-phenylmethanesulfonylpiperidine
• Synonyms: 1-(benzylsulfonyl)-3-(1-butyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0991817
• LogD (pH = 7.4): 2.7376723
• Log P: 2.7665443
• Molar Refractivity: 100.4047 cm^3
• Polarizability: 39.64707 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: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.73
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6