1-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-3-methoxypiperidine

• ChemBase ID: 823560
• Molecular Formular: C18H24FN3O3S
• Molecular Mass: 381.4648632
• Monoisotopic Mass: 381.15224086
• SMILES: c1(n(c(cn1)CN1CC(OC)CCC1)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: COC1CCCN(C1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C18H24FN3O3S/c1-25-16-7-5-9-21(13-16)12-15-10-20-18(26(2,23)24)22(15)11-14-6-3-4-8-17(14)19/h3-4,6,8,10,16H,5,7,9,11-13H2,1-2H3
• InChIKey: MRMPURXWDHNVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-3-methoxypiperidine
• IUPAC Traditional name: 1-({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)-3-methoxypiperidine
• Synonyms: 1-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methoxypiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.308874
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5613791
• LogD (pH = 7.4): 1.7472049
• Log P: 1.7501724
• Molar Refractivity: 98.8903 cm^3
• Polarizability: 38.58373 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.04
• LOG S: -1.15
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4