4-[4-(naphthalen-2-yl)piperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 831778
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2c(c1)cccc2)CCCS(=O)(=O)N
• InChI: InChI=1S/C18H23N3O3S/c19-25(23,24)13-3-6-18(22)21-11-9-20(10-12-21)17-8-7-15-4-1-2-5-16(15)14-17/h1-2,4-5,7-8,14H,3,6,9-13H2,(H2,19,23,24)
• InChIKey: MCCDADJSKAEGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(naphthalen-2-yl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(naphthalen-2-yl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(2-naphthyl)-1-piperazinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98488235
• LogD (pH = 7.4): 0.9886552
• Log P: 0.98872304
• Molar Refractivity: 98.3441 cm^3
• Polarizability: 39.48301 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.84
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5