1-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine

• ChemBase ID: 464857
• Molecular Formular: C21H39N3O3S
• Molecular Mass: 413.61766
• Monoisotopic Mass: 413.27121312
• SMILES: c1(n(c(cn1)CN1CC(COC)CCC1)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCCC(C1)COC
• InChI: InChI=1S/C21H39N3O3S/c1-5-6-12-24-20(16-23-11-7-10-19(15-23)17-27-4)14-22-21(24)28(25,26)13-8-9-18(2)3/h14,18-19H,5-13,15-17H2,1-4H3
• InChIKey: GQQAFFIQFSYFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-{[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• Synonyms: 1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.866775
• LogD (pH = 7.4): 3.4436693
• Log P: 3.459327
• Molar Refractivity: 115.8151 cm^3
• Polarizability: 45.855114 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.98
• LOG S: -2.87
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8