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

• ChemBase ID: 746854
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C17H22N4O/c1-13(2)21-10-8-19-16(21)15-6-4-9-20(12-15)17(22)14-5-3-7-18-11-14/h3,5,7-8,10-11,13,15H,4,6,9,12H2,1-2H3
• InChIKey: GLHSOXIZBXLMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8208061
• LogD (pH = 7.4): 1.4533561
• Log P: 1.4808292
• Molar Refractivity: 85.8747 cm^3
• Polarizability: 32.59317 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: 0.34
• LOG S: -2.98
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3