4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 580620
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H25N3O3S/c1-14-4-2-5-15(12-14)13-18-7-9-19(10-8-18)16(20)6-3-11-23(17,21)22/h2,4-5,12H,3,6-11,13H2,1H3,(H2,17,21,22)
• InChIKey: UPSUDOHMNBXXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(3-methylbenzyl)-1-piperazinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3209898
• LogD (pH = 7.4): 0.14722684
• Log P: 0.34602055
• Molar Refractivity: 91.0492 cm^3
• Polarizability: 35.99558 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.22
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 6