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

• ChemBase ID: 715254
• Molecular Formular: C21H21N5S
• Molecular Mass: 375.48994
• Monoisotopic Mass: 375.1517667
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nc3c(cc2)cccc3)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ccc2c(n1)cccc2)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H21N5S/c1-2-6-19-16(4-1)7-8-20(24-19)25-10-3-5-17(12-25)21-22-9-11-26(21)13-18-14-27-15-23-18/h1-2,4,6-9,11,14-15,17H,3,5,10,12-13H2
• InChIKey: ULWBIFXYTFCGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC Traditional name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}quinoline
• Synonyms: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5905013
• LogD (pH = 7.4): 3.8402503
• Log P: 3.9520202
• Molar Refractivity: 107.9546 cm^3
• Polarizability: 42.011635 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.22
• LOG S: -2.98
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4