4-methoxy-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 368423
• Molecular Formular: C22H24N2O4S
• Molecular Mass: 412.50196
• Monoisotopic Mass: 412.14567826
• SMILES: S(=O)(=O)(NCC1CN(C(=O)C#Cc2ccccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C22H24N2O4S/c1-28-20-10-12-21(13-11-20)29(26,27)23-16-19-8-5-15-24(17-19)22(25)14-9-18-6-3-2-4-7-18/h2-4,6-7,10-13,19,23H,5,8,15-17H2,1H3
• InChIKey: MJVJPEXIAXFRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}benzenesulfonamide
• Synonyms: 4-methoxy-N-{[1-(3-phenyl-2-propynoyl)-3-piperidinyl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7766845
• LogD (pH = 7.4): 2.776348
• Log P: 2.7766888
• Molar Refractivity: 109.8219 cm^3
• Polarizability: 43.66608 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -5.44
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5