4-(1-benzyl-1H-imidazol-2-yl)-1-(butane-1-sulfonyl)piperidine

• ChemBase ID: 687644
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)Cc2ccccc2)CC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H27N3O2S/c1-2-3-15-25(23,24)22-12-9-18(10-13-22)19-20-11-14-21(19)16-17-7-5-4-6-8-17/h4-8,11,14,18H,2-3,9-10,12-13,15-16H2,1H3
• InChIKey: ILVMKUOMNBLAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-imidazol-2-yl)-1-(butane-1-sulfonyl)piperidine
• IUPAC Traditional name: 4-(1-benzylimidazol-2-yl)-1-(butane-1-sulfonyl)piperidine
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-(butylsulfonyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.34
• LOG S: -4.69
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.9493685
• LogD (pH = 7.4): 2.582501
• Log P: 2.610637
• Molar Refractivity: 100.5587 cm^3
• Polarizability: 39.65012 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0