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

• ChemBase ID: 625484
• Molecular Formular: C16H21FN4
• Molecular Mass: 288.3631432
• Monoisotopic Mass: 288.17502491
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2c(F)cncc2)CCC1
• Canonical SMILES: Fc1cnccc1N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C16H21FN4/c1-12(2)21-9-7-19-16(21)13-4-3-8-20(11-13)15-5-6-18-10-14(15)17/h5-7,9-10,12-13H,3-4,8,11H2,1-2H3
• InChIKey: XZJMOONYSIIGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83527035
• LogD (pH = 7.4): 2.2920077
• Log P: 2.4335825
• Molar Refractivity: 81.6479 cm^3
• Polarizability: 30.481817 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: 2.18
• LOG S: -3.17
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3