3-methyl-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase ID: 569709
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(n(ccn1)C(C)C)C1CCN(c2ncccc2C)CC1
• Canonical SMILES: CC(n1ccnc1C1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C17H24N4/c1-13(2)21-12-9-19-17(21)15-6-10-20(11-7-15)16-14(3)5-4-8-18-16/h4-5,8-9,12-13,15H,6-7,10-11H2,1-3H3
• InChIKey: HDBLPPPHAZQCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 2-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-3-methylpyridine
• Synonyms: 2-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1209729
• LogD (pH = 7.4): 2.9901097
• Log P: 3.2428522
• Molar Refractivity: 86.9402 cm^3
• Polarizability: 32.590023 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.32
• LOG S: -3.26
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3