4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}pyridine

• ChemBase ID: 402884
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1(oc(cc1)C)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C16H20N2O/c1-13-2-3-16(19-13)12-18-10-6-15(7-11-18)14-4-8-17-9-5-14/h2-5,8-9,15H,6-7,10-12H2,1H3
• InChIKey: KSLSMYNEBCCEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}pyridine
• Synonyms: 4-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.87554115
• LogD (pH = 7.4): 0.9600668
• Log P: 2.2279673
• Molar Refractivity: 76.77 cm^3
• Polarizability: 29.423475 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -0.45
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3