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

• ChemBase ID: 520522
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCOCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCOCC1
• InChI: InChI=1S/C17H23FN2O3/c18-15-4-2-14(3-5-15)12-20-7-1-6-17(22,16(20)21)13-19-8-10-23-11-9-19/h2-5,22H,1,6-13H2
• InChIKey: VEZPCDCJTUQNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.440945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8081404
• LogD (pH = 7.4): 0.72019047
• Log P: 0.96084654
• Molar Refractivity: 85.1351 cm^3
• Polarizability: 32.871906 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: 1.66
• LOG S: -1.6
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4