4-(1-methyl-1H-imidazol-2-yl)-1-(pyrrolidine-1-sulfonyl)piperidine

• ChemBase ID: 318950
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)C)CC1)N1CCCC1
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H22N4O2S/c1-15-11-6-14-13(15)12-4-9-17(10-5-12)20(18,19)16-7-2-3-8-16/h6,11-12H,2-5,7-10H2,1H3
• InChIKey: KDIHXIHNBZCGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazol-2-yl)-1-(pyrrolidine-1-sulfonyl)piperidine
• IUPAC Traditional name: 4-(1-methylimidazol-2-yl)-1-(pyrrolidine-1-sulfonyl)piperidine
• Synonyms: 4-(1-methyl-1H-imidazol-2-yl)-1-(1-pyrrolidinylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8887085
• LogD (pH = 7.4): -0.22546105
• Log P: -0.19282924
• Molar Refractivity: 78.0578 cm^3
• Polarizability: 30.889702 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -1.09
• LOG S: -1.76
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1