4-[3-(3-methylphenyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 547062
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O3S/c1-13-5-2-6-14(11-13)15-7-3-9-18(12-15)16(19)8-4-10-22(17,20)21/h2,5-6,11,15H,3-4,7-10,12H2,1H3,(H2,17,20,21)
• InChIKey: YRTYDHFSQBRJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methylphenyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[3-(3-methylphenyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[3-(3-methylphenyl)-1-piperidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1235703
• LogD (pH = 7.4): 1.1235515
• Log P: 1.1235708
• Molar Refractivity: 87.0951 cm^3
• Polarizability: 34.46802 Å^3
• Polar Surface Area: 80.47 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: 1.77
• LOG S: -3.08
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5