8-chloro-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

• ChemBase ID: 693511
• Molecular Formular: C20H23ClN4
• Molecular Mass: 354.87642
• Monoisotopic Mass: 354.16112444
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc3c(Cl)cccc3cc2)CCC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H23ClN4/c1-14(2)25-12-10-22-20(25)16-6-4-11-24(13-16)18-9-8-15-5-3-7-17(21)19(15)23-18/h3,5,7-10,12,14,16H,4,6,11,13H2,1-2H3
• InChIKey: VHHBGJYOYSIKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC Traditional name: 8-chloro-2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]quinoline
• Synonyms: 8-chloro-2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9232643
• LogD (pH = 7.4): 4.7573857
• Log P: 4.86471
• Molar Refractivity: 102.628 cm^3
• Polarizability: 40.225334 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.35
• LOG S: -3.79
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3