1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine

• ChemBase ID: 568768
• Molecular Formular: C21H31N3O4S
• Molecular Mass: 421.55354
• Monoisotopic Mass: 421.20352749
• SMILES: c1(n(c(cn1)CN1CCC(Oc2cc(ccc2)C)CC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H31N3O4S/c1-17-6-4-7-20(14-17)28-19-8-11-23(12-9-19)16-18-15-22-21(29(3,25)26)24(18)10-5-13-27-2/h4,6-7,14-15,19H,5,8-13,16H2,1-3H3
• InChIKey: LVFCEUXFXCBVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine
• IUPAC Traditional name: 1-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}-4-(3-methylphenoxy)piperidine
• Synonyms: 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311266
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4380183
• LogD (pH = 7.4): 1.6397387
• Log P: 1.6430252
• Molar Refractivity: 114.7409 cm^3
• Polarizability: 45.01223 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.09
• LOG S: -1.95
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7