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

• ChemBase ID: 678986
• Molecular Formular: C21H21N5S
• Molecular Mass: 375.48994
• Monoisotopic Mass: 375.1517667
• SMILES: n1(c(ncc1)C1CCN(c2c3c(ncc2)cccc3)CC1)Cc1ncsc1
• Canonical SMILES: c1scc(n1)Cn1ccnc1C1CCN(CC1)c1ccnc2c1cccc2
• InChI: InChI=1S/C21H21N5S/c1-2-4-19-18(3-1)20(5-8-22-19)25-10-6-16(7-11-25)21-23-9-12-26(21)13-17-14-27-15-24-17/h1-5,8-9,12,14-16H,6-7,10-11,13H2
• InChIKey: BQVCPZRTFFSLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC Traditional name: 4-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}quinoline
• Synonyms: 4-{4-[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): 0.94131273
• LogD (pH = 7.4): 2.4211357
• Log P: 3.2016551
• Molar Refractivity: 107.7951 cm^3
• Polarizability: 42.01054 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: 2.27
• LOG S: -3.88
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4