4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one

• ChemBase ID: 691214
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25N3O2S/c25-20(23-9-11-27-12-10-23)14-19-21(26)22-7-8-24(19)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-6,13,19H,7-12,14-15H2,(H,22,26)
• InChIKey: LOJTVCTWTWJQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• IUPAC Traditional name: 4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• Synonyms: 4-(2-naphthylmethyl)-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.311588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3364117
• LogD (pH = 7.4): 1.4777232
• Log P: 1.5558318
• Molar Refractivity: 109.3904 cm^3
• Polarizability: 43.641388 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -1.86
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4