1-[1-(cyclopropanesulfonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase ID: 325735
• Molecular Formular: C17H23NO3S
• Molecular Mass: 321.43442
• Monoisotopic Mass: 321.1398646
• SMILES: S(=O)(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)C1CC1)CCc1ccccc1
• InChI: InChI=1S/C17H23NO3S/c19-17(11-8-14-5-2-1-3-6-14)15-7-4-12-18(13-15)22(20,21)16-9-10-16/h1-3,5-6,15-16H,4,7-13H2
• InChIKey: IEAUTAJHSDVJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclopropanesulfonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[1-(cyclopropanesulfonyl)piperidin-3-yl]-3-phenylpropan-1-one
• Synonyms: 1-[1-(cyclopropylsulfonyl)-3-piperidinyl]-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.537212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5195978
• LogD (pH = 7.4): 2.5195978
• Log P: 2.5195978
• Molar Refractivity: 86.421 cm^3
• Polarizability: 34.514732 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.41
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5