1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(1-methoxypropan-2-yl)piperidine

• ChemBase ID: 729718
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: N1(CCC(CC1)C(COC)C)C/C=C/c1occc1
• Canonical SMILES: COCC(C1CCN(CC1)C/C=C/c1ccco1)C
• InChI: InChI=1S/C16H25NO2/c1-14(13-18-2)15-7-10-17(11-8-15)9-3-5-16-6-4-12-19-16/h3-6,12,14-15H,7-11,13H2,1-2H3/b5-3+
• InChIKey: SYENBQDHXKFSOZ-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(1-methoxypropan-2-yl)piperidine
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(1-methoxypropan-2-yl)piperidine
• Synonyms: 1-[(2E)-3-(2-furyl)prop-2-en-1-yl]-4-(2-methoxy-1-methylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12819584
• LogD (pH = 7.4): 1.9020557
• Log P: 2.7381794
• Molar Refractivity: 79.7533 cm^3
• Polarizability: 30.619911 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -2.5
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 6