[1-(5-methoxyfuran-2-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 864659
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)oc(cc1)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C15H21NO4/c1-3-7-15(11-17)8-4-9-16(10-15)14(18)12-5-6-13(19-2)20-12/h3,5-6,17H,1,4,7-11H2,2H3
• InChIKey: WYUAKUBTZOWRHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-methoxyfuran-2-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-methoxyfuran-2-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: [3-allyl-1-(5-methoxy-2-furoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1608226
• LogD (pH = 7.4): 1.1608226
• Log P: 1.1608226
• Molar Refractivity: 75.0697 cm^3
• Polarizability: 28.814442 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.06
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5