4-methoxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 596549
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(NCC1CN(Cc2cn(nc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H26N4O3S/c1-21-12-16(10-19-21)14-22-9-3-4-15(13-22)11-20-26(23,24)18-7-5-17(25-2)6-8-18/h5-8,10,12,15,20H,3-4,9,11,13-14H2,1-2H3
• InChIKey: WQGSWBMUBPYDOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide
• Synonyms: 4-methoxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6622211
• LogD (pH = 7.4): 0.97371334
• Log P: 1.3265781
• Molar Refractivity: 113.2621 cm^3
• Polarizability: 39.982594 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.78
• LOG S: -2.73
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5