1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 576336
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: C(=O)(N1CCN(C(=O)CSc2ncccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H21N3O3S/c1-25-16-6-4-5-15(13-16)19(24)22-11-9-21(10-12-22)18(23)14-26-17-7-2-3-8-20-17/h2-8,13H,9-12,14H2,1H3
• InChIKey: AQRBEVAKFLNIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: 1-(3-methoxybenzoyl)-4-[(2-pyridinylthio)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.765535
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5529767
• LogD (pH = 7.4): 1.5557882
• Log P: 1.555824
• Molar Refractivity: 102.2763 cm^3
• Polarizability: 38.977493 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.18
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5