N-(5-chloro-2-methoxyphenyl)-3-[1-(dimethylsulfamoyl)piperidin-3-yl]propanamide

• ChemBase ID: 652484
• Molecular Formular: C17H26ClN3O4S
• Molecular Mass: 403.92404
• Monoisotopic Mass: 403.13325501
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)N(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)S(=O)(=O)N(C)C)Cl
• InChI: InChI=1S/C17H26ClN3O4S/c1-20(2)26(23,24)21-10-4-5-13(12-21)6-9-17(22)19-15-11-14(18)7-8-16(15)25-3/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,19,22)
• InChIKey: GWHHZJDMJMKATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(dimethylsulfamoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(dimethylsulfamoyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[(dimethylamino)sulfonyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5683087
• LogD (pH = 7.4): 1.568305
• Log P: 1.5683101
• Molar Refractivity: 103.4547 cm^3
• Polarizability: 40.50491 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -3.22
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5