N,N-dimethyl-3-[3-(2-phenylacetyl)piperidin-1-yl]propane-1-sulfonamide

• ChemBase ID: 616966
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)CCCS(=O)(=O)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O3S/c1-19(2)24(22,23)13-7-12-20-11-6-10-17(15-20)18(21)14-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3
• InChIKey: AIDCGFQFPDNYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[3-(2-phenylacetyl)piperidin-1-yl]propane-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-3-[3-(2-phenylacetyl)piperidin-1-yl]propane-1-sulfonamide
• Synonyms: N,N-dimethyl-3-[3-(phenylacetyl)-1-piperidinyl]-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401876
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.92197907
• LogD (pH = 7.4): 0.84107786
• Log P: 1.5358795
• Molar Refractivity: 97.3695 cm^3
• Polarizability: 38.606327 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -2.7
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7