(3S)-3-benzyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 481269
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCNC(=O)[C@@H]1Cc1ccccc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-24-18-8-7-16(20)12-15(18)13-22-10-9-21-19(23)17(22)11-14-5-3-2-4-6-14/h2-8,12,17H,9-11,13H2,1H3,(H,21,23)/t17-/m0/s1
• InChIKey: UMLGXXJNMGFOCL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-(5-fluoro-2-methoxybenzyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2963006
• LogD (pH = 7.4): 2.834148
• Log P: 2.8479557
• Molar Refractivity: 91.2277 cm^3
• Polarizability: 35.144257 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.62
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5