1-{1-[4-(furan-2-yl)phenyl]piperidin-4-yl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 579000
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: N1(c2ccc(c3occc3)cc2)CCC(N2CC=CCC2)CC1
• Canonical SMILES: C1=CCN(CC1)C1CCN(CC1)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H24N2O/c1-2-12-21(13-3-1)19-10-14-22(15-11-19)18-8-6-17(7-9-18)20-5-4-16-23-20/h1-2,4-9,16,19H,3,10-15H2
• InChIKey: HEDOWFKRMKFNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(furan-2-yl)phenyl]piperidin-4-yl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-{1-[4-(furan-2-yl)phenyl]piperidin-4-yl}-3,6-dihydro-2H-pyridine
• Synonyms: 1-{1-[4-(2-furyl)phenyl]-4-piperidinyl}-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.120438345
• LogD (pH = 7.4): 1.5230263
• Log P: 3.4599197
• Molar Refractivity: 96.5694 cm^3
• Polarizability: 37.594067 Å^3
• Polar Surface Area: 19.62 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: 4.29
• LOG S: -4.1
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3