3-[1-(dimethylsulfamoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 439708
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)N(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-19(2)25(22,23)20-11-9-14(10-12-20)7-8-17(21)18-15-5-4-6-16(13-15)24-3/h4-6,13-14H,7-12H2,1-3H3,(H,18,21)
• InChIKey: XKXARDMCEPFIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(dimethylsulfamoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(dimethylsulfamoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-{1-[(dimethylamino)sulfonyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.785154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8863104
• LogD (pH = 7.4): 0.8863116
• Log P: 0.88631177
• Molar Refractivity: 98.7269 cm^3
• Polarizability: 38.597782 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.35
• LOG S: -4.75
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4