3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 819215
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3c(nc2)cccc3)CC1)CC1CC1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H24N4O/c27-22(19-13-18-3-1-2-4-20(18)24-14-19)25-10-7-17(8-11-25)21-23-9-12-26(21)15-16-5-6-16/h1-4,9,12-14,16-17H,5-8,10-11,15H2
• InChIKey: DPOXINVOWTXVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}quinoline
• Synonyms: 3-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• Polarizability: 41.23298 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0257418
• LogD (pH = 7.4): 2.6769085
• Log P: 2.7074432
• Molar Refractivity: 104.8815 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.56