1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 723056
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 337.157246
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C15H23N5O2S/c1-12(2)20-8-6-16-15(20)13-5-4-7-19(9-13)23(21,22)14-10-18(3)11-17-14/h6,8,10-13H,4-5,7,9H2,1-3H3
• InChIKey: INGUBIKHUXWGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 3-(1-isopropylimidazol-2-yl)-1-(1-methylimidazol-4-ylsulfonyl)piperidine
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49811196
• LogD (pH = 7.4): 1.1261792
• Log P: 1.1535556
• Molar Refractivity: 89.2761 cm^3
• Polarizability: 34.56695 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.17
• LOG S: -3.12
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3