4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one

• ChemBase ID: 611171
• Molecular Formular: C18H24FN3O4
• Molecular Mass: 365.3992632
• Monoisotopic Mass: 365.17508448
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCNC(=O)C1)F
• InChI: InChI=1S/C18H24FN3O4/c1-26-14-3-4-15(19)13(9-14)10-22-7-2-5-18(25,17(22)24)12-21-8-6-20-16(23)11-21/h3-4,9,25H,2,5-8,10-12H2,1H3,(H,20,23)
• InChIKey: KANGBRNDXPQTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• IUPAC Traditional name: 4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• Synonyms: 4-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.409963
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2878736
• LogD (pH = 7.4): -0.30576235
• Log P: -0.25513244
• Molar Refractivity: 93.3583 cm^3
• Polarizability: 35.96526 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -2.81
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5