4-[3-(2-methylphenyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 665390
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(c3c(C)cccc3)CCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H22N2O3S/c1-14-5-2-3-7-18(14)16-6-4-12-21(13-16)19(22)15-8-10-17(11-9-15)25(20,23)24/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H2,20,23,24)
• InChIKey: VDYIWKAKPFMJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylphenyl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(2-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7398193
• LogD (pH = 7.4): 2.7387352
• Log P: 2.7398334
• Molar Refractivity: 98.8375 cm^3
• Polarizability: 38.271408 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.54
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3