2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 530032
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CN1CCCC1
• InChI: InChI=1S/C18H25N5OS/c24-17(12-21-6-1-2-7-21)22-8-3-4-15(10-22)18-19-5-9-23(18)11-16-13-25-14-20-16/h5,9,13-15H,1-4,6-8,10-12H2
• InChIKey: JZFRGWSILJXYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(1-pyrrolidinylacetyl)-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): -2.2439904
• LogD (pH = 7.4): 0.13148607
• Log P: 0.83297795
• Molar Refractivity: 98.4625 cm^3
• Polarizability: 37.819695 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.6
• LOG S: -2.33
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5