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

• ChemBase ID: 320630
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2c3c(ncc2)cccc3)CCC1
• Canonical SMILES: CC(n1ccnc1C1CCCN(C1)c1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H24N4/c1-15(2)24-13-11-22-20(24)16-6-5-12-23(14-16)19-9-10-21-18-8-4-3-7-17(18)19/h3-4,7-11,13,15-16H,5-6,12,14H2,1-2H3
• InChIKey: NUVDAPUQYLMVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC Traditional name: 4-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]quinoline
• Synonyms: 4-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4281659
• LogD (pH = 7.4): 2.9079428
• Log P: 3.6662078
• Molar Refractivity: 97.5097 cm^3
• Polarizability: 38.378002 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: 3.18
• LOG S: -4.25
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3