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

• ChemBase ID: 863484
• Molecular Formular: C17H23FN4
• Molecular Mass: 302.3897232
• Monoisotopic Mass: 302.19067498
• SMILES: c1(n(ccn1)CCCC)C1CCN(c2c(F)cncc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C17H23FN4/c1-2-3-9-22-12-8-20-17(22)14-5-10-21(11-6-14)16-4-7-19-13-15(16)18/h4,7-8,12-14H,2-3,5-6,9-11H2,1H3
• InChIKey: NEFIPRHUBZTBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1935776
• LogD (pH = 7.4): 2.6558323
• Log P: 2.828191
• Molar Refractivity: 86.5081 cm^3
• Polarizability: 32.319817 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: 2.86
• LOG S: -3.85
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5