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

• ChemBase ID: 489227
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2CCNC(=O)[C@@H]2Cc2ccccc2)c(cc1OC)F
• InChI: InChI=1S/C20H23FN2O3/c1-25-18-11-15(16(21)12-19(18)26-2)13-23-9-8-22-20(24)17(23)10-14-6-4-3-5-7-14/h3-7,11-12,17H,8-10,13H2,1-2H3,(H,22,24)/t17-/m0/s1
• InChIKey: MFUJOOLBFYYQNF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3383777
• LogD (pH = 7.4): 2.6834981
• Log P: 2.6902845
• Molar Refractivity: 97.6909 cm^3
• Polarizability: 37.674927 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.73
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6