4-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}pyridine

• ChemBase ID: 498851
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: N1(CCC(CC1)c1ccncc1)C/C=C/c1occc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C17H20N2O/c1(3-17-4-2-14-20-17)11-19-12-7-16(8-13-19)15-5-9-18-10-6-15/h1-6,9-10,14,16H,7-8,11-13H2/b3-1+
• InChIKey: WCGRSPHWNYTRFT-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}pyridine
• Synonyms: 4-{1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.011274857
• LogD (pH = 7.4): 1.87171
• Log P: 2.6383216
• Molar Refractivity: 81.9389 cm^3
• Polarizability: 31.18888 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -1.13
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4