4-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 323472
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N3O5S/c1-24-14-5-2-4-13(12-14)16(21)19-9-7-18(8-10-19)15(20)6-3-11-25(17,22)23/h2,4-5,12H,3,6-11H2,1H3,(H2,17,22,23)
• InChIKey: TZAGJRAMZOKLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(3-methoxybenzoyl)-1-piperazinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96847683
• LogD (pH = 7.4): -0.96849567
• Log P: -0.9684764
• Molar Refractivity: 92.8003 cm^3
• Polarizability: 36.31177 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -2.62
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 6