(3S)-4-[(5-acetylthiophen-3-yl)methyl]-3-benzylpiperazin-2-one

• ChemBase ID: 670856
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H20N2O2S/c1-13(21)17-10-15(12-23-17)11-20-8-7-19-18(22)16(20)9-14-5-3-2-4-6-14/h2-6,10,12,16H,7-9,11H2,1H3,(H,19,22)/t16-/m0/s1
• InChIKey: DWWSCGDFKWHRHE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[(5-acetylthiophen-3-yl)methyl]-3-benzylpiperazin-2-one
• IUPAC Traditional name: (3S)-4-[(5-acetylthiophen-3-yl)methyl]-3-benzylpiperazin-2-one
• Synonyms: (3S)-4-[(5-acetyl-3-thienyl)methyl]-3-benzylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0443492
• LogD (pH = 7.4): 2.3283098
• Log P: 2.333454
• Molar Refractivity: 91.8408 cm^3
• Polarizability: 35.37709 Å^3
• Polar Surface Area: 49.41 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: 1.36
• LOG S: -2.76
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5