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

• ChemBase ID: 569547
• Molecular Formular: C21H21N5S
• Molecular Mass: 375.48994
• Monoisotopic Mass: 375.1517667
• SMILES: n1(c(ncc1)C1CCN(c2nc3c(cc2)cccc3)CC1)Cc1ncsc1
• Canonical SMILES: c1scc(n1)Cn1ccnc1C1CCN(CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H21N5S/c1-2-4-19-16(3-1)5-6-20(24-19)25-10-7-17(8-11-25)21-22-9-12-26(21)13-18-14-27-15-23-18/h1-6,9,12,14-15,17H,7-8,10-11,13H2
• InChIKey: QXRZKQXCEPGMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4008436
• LogD (pH = 7.4): 3.6606236
• Log P: 3.7961125
• Molar Refractivity: 108.1086 cm^3
• Polarizability: 42.01204 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: 1.19
• LOG S: -2.95
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4