1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one

• ChemBase ID: 429593
• Molecular Formular: C17H22F2N2O3
• Molecular Mass: 340.3649864
• Monoisotopic Mass: 340.15984901
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N2O3/c18-14-4-1-3-13(15(14)19)11-21-6-2-5-17(23,16(21)22)12-20-7-9-24-10-8-20/h1,3-4,23H,2,5-12H2
• InChIKey: GSXYOKNCEPHFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• Synonyms: 1-(2,3-difluorobenzyl)-3-hydroxy-3-(4-morpholinylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4409075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5990732
• LogD (pH = 7.4): 0.89082325
• Log P: 1.1035485
• Molar Refractivity: 85.3515 cm^3
• Polarizability: 32.616558 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -1.8
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4