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

• ChemBase ID: 827996
• Molecular Formular: C17H23FN2O2S
• Molecular Mass: 338.4401232
• Monoisotopic Mass: 338.14642721
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCSCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCSCC1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2S/c18-15-5-2-1-4-14(15)12-20-7-3-6-17(22,16(20)21)13-19-8-10-23-11-9-19/h1-2,4-5,22H,3,6-13H2
• InChIKey: CWZCGHVDJSQVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2928034
• LogD (pH = 7.4): 0.46617472
• Log P: 1.5405058
• Molar Refractivity: 91.4207 cm^3
• Polarizability: 35.216675 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -2.49
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4