N-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}methanesulfonamide

• ChemBase ID: 628184
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(C(=O)CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCNS(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c1-25(23,24)19-12-11-18(22)20-13-5-8-16(14-20)17(21)10-9-15-6-3-2-4-7-15/h2-4,6-7,16,19H,5,8-14H2,1H3
• InChIKey: OEBWLPMFVLWYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}methanesulfonamide
• IUPAC Traditional name: N-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}methanesulfonamide
• Synonyms: N-{3-oxo-3-[3-(3-phenylpropanoyl)-1-piperidinyl]propyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.61
• Polar Surface Area: 83.55 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.218026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8813834
• LogD (pH = 7.4): 0.8813257
• Log P: 0.88138425
• Molar Refractivity: 96.4651 cm^3
• Polarizability: 38.316902 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7