N'-(5-chloro-2-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)propanediamide

• ChemBase ID: 514493
• Molecular Formular: C16H22ClN3O4S
• Molecular Mass: 387.88158
• Monoisotopic Mass: 387.10195488
• SMILES: S(=O)(=O)(N1CCC(NC(=O)CC(=O)Nc2cc(ccc2C)Cl)CC1)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22ClN3O4S/c1-11-3-4-12(17)9-14(11)19-16(22)10-15(21)18-13-5-7-20(8-6-13)25(2,23)24/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XJTSTCUYUJAEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(5-chloro-2-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)propanediamide
• IUPAC Traditional name: N'-(5-chloro-2-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)propanediamide
• Synonyms: N-(5-chloro-2-methylphenyl)-N'-[1-(methylsulfonyl)piperidin-4-yl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38612342
• LogD (pH = 7.4): 0.38612252
• Log P: 0.38612342
• Molar Refractivity: 97.1533 cm^3
• Polarizability: 37.639477 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.58
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4