1-[(2-fluorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one

• ChemBase ID: 313275
• Molecular Formular: C17H21FN2O2S
• Molecular Mass: 336.4242432
• Monoisotopic Mass: 336.13077714
• SMILES: N1(C(=O)CCC(C(=O)N2CCSCC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccccc1F)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H21FN2O2S/c18-15-4-2-1-3-13(15)11-20-12-14(5-6-16(20)21)17(22)19-7-9-23-10-8-19/h1-4,14H,5-12H2
• InChIKey: NLUKLCHNYYZTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one
• Synonyms: 1-(2-fluorobenzyl)-5-(4-thiomorpholinylcarbonyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3360304
• LogD (pH = 7.4): 1.3360307
• Log P: 1.3360307
• Molar Refractivity: 89.6462 cm^3
• Polarizability: 34.295433 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.86
• LOG S: -2.17
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3