1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-(propan-2-yl)piperazine

• ChemBase ID: 335229
• Molecular Formular: C20H36N4O3S
• Molecular Mass: 412.58984
• Monoisotopic Mass: 412.25081203
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1CCN(CC1)C(C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H36N4O3S/c1-17(2)23-12-10-22(11-13-23)16-18-15-21-20(24(18)9-6-14-27-3)28(25,26)19-7-4-5-8-19/h15,17,19H,4-14,16H2,1-3H3
• InChIKey: WCEMFBNNSZIULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-4-isopropylpiperazine
• Synonyms: 1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-isopropylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.22401148
• LogD (pH = 7.4): 1.6043037
• Log P: 1.7569754
• Molar Refractivity: 113.1802 cm^3
• Polarizability: 44.81981 Å^3
• Polar Surface Area: 67.67 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: 2.33
• LOG S: 0.21
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7