(3S)-3-benzyl-4-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperazin-2-one

• ChemBase ID: 631749
• Molecular Formular: C20H16ClFN2O2S
• Molecular Mass: 402.8696432
• Monoisotopic Mass: 402.06050466
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1[C@H](C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)C(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C20H16ClFN2O2S/c21-17-16-13(22)7-4-8-15(16)27-18(17)20(26)24-10-9-23-19(25)14(24)11-12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H,23,25)/t14-/m0/s1
• InChIKey: HCGRCRBOUJDYNV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.9747314
• LogD (pH = 7.4): 3.9747295
• Log P: 3.9747314
• Molar Refractivity: 103.0226 cm^3
• Polarizability: 40.229088 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.711244
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.65
• LOG S: -5.25
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1