N-{1-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase ID: 525088
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(NC(C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C16H23N3O5S/c1-12(17-25(3,22)23)15(20)18-8-10-19(11-9-18)16(21)13-4-6-14(24-2)7-5-13/h4-7,12,17H,8-11H2,1-3H3
• InChIKey: KUVMQOPRKKUJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• Synonyms: N-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]-1-methyl-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.141772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8539082
• LogD (pH = 7.4): -0.8545959
• Log P: -0.8538993
• Molar Refractivity: 92.6127 cm^3
• Polarizability: 36.311188 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -2.85
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4