1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 378407
• Molecular Formular: C20H24F2N2O3
• Molecular Mass: 378.4129664
• Monoisotopic Mass: 378.17549908
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O3/c1-14-3-5-16(27-14)7-9-23-13-20(26)8-2-10-24(19(20)25)12-15-4-6-17(21)18(22)11-15/h3-6,11,23,26H,2,7-10,12-13H2,1H3
• InChIKey: WHEXGHKSJRPRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[2-(5-methyl-2-furyl)ethyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9716073
• LogD (pH = 7.4): 0.6011019
• Log P: 1.9832418
• Molar Refractivity: 98.0009 cm^3
• Polarizability: 37.08188 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.62
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7