2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}pyridine

• ChemBase ID: 343212
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(n(ccn1)CCC)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C17H24N4/c1-2-11-20-13-10-19-17(20)14-21-12-6-4-8-16(21)15-7-3-5-9-18-15/h3,5,7,9-10,13,16H,2,4,6,8,11-12,14H2,1H3
• InChIKey: KTSVRJUBDLBNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(1-propylimidazol-2-yl)methyl]piperidin-2-yl}pyridine
• Synonyms: 2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.8726 cm^3
• Polarizability: 33.135536 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7999892
• LogD (pH = 7.4): 2.585784
• Log P: 2.6229405

供应商提供(Chembridge)

• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -0.88