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

• ChemBase ID: 746627
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2c(CC)cccc2)CCC1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H24N4OS/c1-2-16-6-3-4-8-19(16)21(26)25-10-5-7-17(12-25)20-22-9-11-24(20)13-18-14-27-15-23-18/h3-4,6,8-9,11,14-15,17H,2,5,7,10,12-13H2,1H3
• InChIKey: LKSXXURJMNFKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7067912
• LogD (pH = 7.4): 3.3220167
• Log P: 3.3478465
• Molar Refractivity: 107.8052 cm^3
• Polarizability: 40.779144 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.62
• LOG S: -3.36
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5