1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(3-fluorophenoxymethyl)piperidine

• ChemBase ID: 495812
• Molecular Formular: C21H30FN3O4S
• Molecular Mass: 439.5440032
• Monoisotopic Mass: 439.19410568
• SMILES: c1(n(c(cn1)CN1CC(COc2cc(F)ccc2)CCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O4S/c1-3-30(26,27)21-23-13-19(25(21)10-11-28-2)15-24-9-5-6-17(14-24)16-29-20-8-4-7-18(22)12-20/h4,7-8,12-13,17H,3,5-6,9-11,14-16H2,1-2H3
• InChIKey: SRKZRDHDZATGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(3-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(3-fluorophenoxymethyl)piperidine
• Synonyms: 1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[(3-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792173
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9012443
• LogD (pH = 7.4): 2.2175248
• Log P: 2.2235005
• Molar Refractivity: 114.4355 cm^3
• Polarizability: 44.791267 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.73
• LOG S: -2.23
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8