N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 778254
• Molecular Formular: C17H24N2O3S2
• Molecular Mass: 368.51406
• Monoisotopic Mass: 368.12283464
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2=CCCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H24N2O3S2/c20-17(15-7-2-1-3-8-15)19-10-4-6-14(13-19)12-18-24(21,22)16-9-5-11-23-16/h5,7,9,11,14,18H,1-4,6,8,10,12-13H2
• InChIKey: IHUTWOSEEXSTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4689422
• LogD (pH = 7.4): 2.4541013
• Log P: 2.4691384
• Molar Refractivity: 95.8979 cm^3
• Polarizability: 37.776295 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.62
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4