N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 863884
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: S(=O)(=O)(NCC1CN(C(=O)C2=CCCCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C20H28N2O4S/c1-26-18-9-11-19(12-10-18)27(24,25)21-14-16-6-5-13-22(15-16)20(23)17-7-3-2-4-8-17/h7,9-12,16,21H,2-6,8,13-15H2,1H3
• InChIKey: QASMMRIIKKBMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• Synonyms: N-{[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3650222
• LogD (pH = 7.4): 2.3646884
• Log P: 2.3650293
• Molar Refractivity: 106.0954 cm^3
• Polarizability: 41.584114 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -4.56
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4