2-(methoxymethyl)-1-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidine

• ChemBase ID: 320861
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1C(COC)CCCC1)CC(C)C
• Canonical SMILES: COCC1CCCCN1Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O3S/c1-18(2)14-25-21(15-24-12-8-7-11-20(24)16-28-3)13-23-22(25)29(26,27)17-19-9-5-4-6-10-19/h4-6,9-10,13,18,20H,7-8,11-12,14-17H2,1-3H3
• InChIKey: SSJYUVSVCAPHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-1-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 2-(methoxymethyl)-1-{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}piperidine
• Synonyms: 1-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-2-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.611471
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1295662
• LogD (pH = 7.4): 3.4426413
• Log P: 3.4485314
• Molar Refractivity: 116.9361 cm^3
• Polarizability: 46.235973 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.78
• LOG S: -1.78
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7