1-phenylmethanesulfonyl-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 456213
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)C(C)C)CCC1)Cc1ccccc1
• Canonical SMILES: CC(n1ccnc1C1CCCN(C1)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N3O2S/c1-15(2)21-12-10-19-18(21)17-9-6-11-20(13-17)24(22,23)14-16-7-4-3-5-8-16/h3-5,7-8,10,12,15,17H,6,9,11,13-14H2,1-2H3
• InChIKey: WXILEAJYVLFJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylmethanesulfonyl-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 3-(1-isopropylimidazol-2-yl)-1-phenylmethanesulfonylpiperidine
• Synonyms: 1-(benzylsulfonyl)-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5613216
• LogD (pH = 7.4): 2.1886609
• Log P: 2.2160285
• Molar Refractivity: 95.6985 cm^3
• Polarizability: 37.806572 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -4.01
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4