2-[(2-methylphenyl)sulfanyl]-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 591003
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: C1(N(C(=O)CSc2c(C)cccc2)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CSc1ccccc1C
• InChI: InChI=1S/C18H25N3O3S/c1-14-4-2-3-5-16(14)25-13-17(22)21-7-6-19-12-15(21)18(23)20-8-10-24-11-9-20/h2-5,15,19H,6-13H2,1H3
• InChIKey: GWLJCDNAKWLPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)sulfanyl]-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(2-methylphenyl)sulfanyl]-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 4-[(1-{[(2-methylphenyl)thio]acetyl}-2-piperazinyl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.754356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0745784
• LogD (pH = 7.4): 0.33131474
• Log P: 0.4978636
• Molar Refractivity: 98.9813 cm^3
• Polarizability: 38.587322 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.26
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4