2-{1-[(5-ethylfuran-2-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 314827
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C1(C(=O)c2ncccc2)CN(Cc2oc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H22N2O2/c1-2-15-8-9-16(22-15)13-20-11-5-6-14(12-20)18(21)17-7-3-4-10-19-17/h3-4,7-10,14H,2,5-6,11-13H2,1H3
• InChIKey: KJOGYVSASUVHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-ethylfuran-2-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 2-{1-[(5-ethylfuran-2-yl)methyl]piperidine-3-carbonyl}pyridine
• Synonyms: {1-[(5-ethyl-2-furyl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69858146
• LogD (pH = 7.4): 2.3942697
• Log P: 2.848408
• Molar Refractivity: 86.1814 cm^3
• Polarizability: 33.23739 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.0
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5