1-[(2-fluoro-5-methoxyphenyl)methyl]-3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase ID: 654722
• Molecular Formular: C19H23FN2O4
• Molecular Mass: 362.3953232
• Monoisotopic Mass: 362.16418545
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1cocc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cocc1)F
• InChI: InChI=1S/C19H23FN2O4/c1-25-16-3-4-17(20)15(9-16)11-22-7-2-6-19(24,18(22)23)13-21-10-14-5-8-26-12-14/h3-5,8-9,12,21,24H,2,6-7,10-11,13H2,1H3
• InChIKey: RAKVXNLBLFHGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxypiperidin-2-one
• Synonyms: 1-(2-fluoro-5-methoxybenzyl)-3-{[(3-furylmethyl)amino]methyl}-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99239284
• LogD (pH = 7.4): 0.741917
• Log P: 1.5033464
• Molar Refractivity: 94.3551 cm^3
• Polarizability: 36.375065 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -3.15
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 7