1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase ID: 368249
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H23NO4/c22-14-17-9-11-19(25-17)20(24)21-12-4-7-16(13-21)18(23)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,16,22H,4,7-8,10,12-14H2
• InChIKey: VHXIWUFBKJWGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• Synonyms: 1-{1-[5-(hydroxymethyl)-2-furoyl]-3-piperidinyl}-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3216884
• LogD (pH = 7.4): 2.3216882
• Log P: 2.3216884
• Molar Refractivity: 95.116 cm^3
• Polarizability: 36.170704 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.72
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6