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

• ChemBase ID: 533966
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: S(=O)(=O)(c1ccc(CN2C(CCc3n(ccn3)C)CCCC2)cc1)C
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O2S/c1-21-14-12-20-19(21)11-8-17-5-3-4-13-22(17)15-16-6-9-18(10-7-16)25(2,23)24/h6-7,9-10,12,14,17H,3-5,8,11,13,15H2,1-2H3
• InChIKey: NLGQMMGYLRFLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11517655
• LogD (pH = 7.4): 1.7625582
• Log P: 2.0936038
• Molar Refractivity: 101.662 cm^3
• Polarizability: 39.9218 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: 0.94
• LOG S: -1.63
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6