1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 413286
• Molecular Formular: C21H38N4O2S
• Molecular Mass: 410.61702
• Monoisotopic Mass: 410.27154748
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCC(N2CCCC2)CC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN1CCC(CC1)N1CCCC1)C
• InChI: InChI=1S/C21H38N4O2S/c1-17(2)7-14-25-20(15-22-21(25)28(26,27)18(3)4)16-23-12-8-19(9-13-23)24-10-5-6-11-24/h15,17-19H,5-14,16H2,1-4H3
• InChIKey: RJUIZJUOOHLUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-4-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.63954246
• LogD (pH = 7.4): 0.9483864
• Log P: 2.5856915
• Molar Refractivity: 116.2223 cm^3
• Polarizability: 45.957767 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.0
• LOG S: -0.96
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6