2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase ID: 438092
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(n(ccn1)C(C)C)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H24N4O/c1-14(2)22-11-9-20-17(22)13-21-10-5-6-15(12-21)18(23)16-7-3-4-8-19-16/h3-4,7-9,11,14-15H,5-6,10,12-13H2,1-2H3
• InChIKey: YQUAJTXONFCYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC Traditional name: 2-{1-[(1-isopropylimidazol-2-yl)methyl]piperidine-3-carbonyl}pyridine
• Synonyms: {1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3819685
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93571186
• LogD (pH = 7.4): 1.9478108
• Log P: 2.017833
• Molar Refractivity: 90.4627 cm^3
• Polarizability: 35.026398 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -2.42
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5