5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}isoquinoline

• ChemBase ID: 658952
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2c3c(cncc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C21H24N4O/c1-15(2)25-13-10-23-20(25)16-7-11-24(12-8-16)21(26)19-5-3-4-17-14-22-9-6-18(17)19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3
• InChIKey: HMZGNRRGZOEVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}isoquinoline
• IUPAC Traditional name: 5-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]isoquinoline
• Synonyms: 5-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6303545
• LogD (pH = 7.4): 2.2851388
• Log P: 2.3143985
• Molar Refractivity: 102.4789 cm^3
• Polarizability: 40.117367 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.2
• LOG S: -2.77
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3