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

• ChemBase ID: 840007
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1(c(c2c3c(ncc2)cccc3)ncc1)[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1n1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-4-11-24(12-5-1)19-14-26-15-20(19)25-13-10-23-21(25)17-8-9-22-18-7-3-2-6-16(17)18/h2-3,6-10,13,19-20H,1,4-5,11-12,14-15H2/t19-,20-/m0/s1
• InChIKey: AJJLGIONOFJIEO-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 4-{1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]imidazol-2-yl}quinoline
• Synonyms: 4-{1-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41484532
• LogD (pH = 7.4): 1.5216782
• Log P: 3.0309212
• Molar Refractivity: 111.5084 cm^3
• Polarizability: 41.33021 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -3.64
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3