1-(propane-2-sulfonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 486826
• Molecular Formular: C15H22N4O2S2
• Molecular Mass: 354.49078
• Monoisotopic Mass: 354.11841796
• SMILES: S(=O)(=O)(N1CC(c2n(Cc3ncsc3)ccn2)CCC1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C15H22N4O2S2/c1-12(2)23(20,21)19-6-3-4-13(8-19)15-16-5-7-18(15)9-14-10-22-11-17-14/h5,7,10-13H,3-4,6,8-9H2,1-2H3
• InChIKey: DRODFNQPFMDMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-2-sulfonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(propane-2-sulfonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(isopropylsulfonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46780404
• LogD (pH = 7.4): 1.0826931
• Log P: 1.1084822
• Molar Refractivity: 90.5085 cm^3
• Polarizability: 35.643707 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -2.55
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4