4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methylpyridine

• ChemBase ID: 401379
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: c1(C2CN(c3c(cncc3)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1ccncc1C
• InChI: InChI=1S/C18H26N4/c1-3-4-10-21-12-9-20-18(21)16-6-5-11-22(14-16)17-7-8-19-13-15(17)2/h7-9,12-13,16H,3-6,10-11,14H2,1-2H3
• InChIKey: QHYUBBHYKCDBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methylpyridine
• IUPAC Traditional name: 4-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-methylpyridine
• Synonyms: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4422858
• LogD (pH = 7.4): 2.3181055
• Log P: 3.354818
• Molar Refractivity: 91.1789 cm^3
• Polarizability: 34.429287 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.0
• LOG S: -3.94
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5