1-{1-[(4-methanesulfonylphenyl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase ID: 429173
• Molecular Formular: C21H25NO3S
• Molecular Mass: 371.4931
• Monoisotopic Mass: 371.15551467
• SMILES: S(=O)(=O)(c1ccc(CN2CC(C(=O)Cc3ccccc3)CCC2)cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(cc1)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H25NO3S/c1-26(24,25)20-11-9-18(10-12-20)15-22-13-5-8-19(16-22)21(23)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3
• InChIKey: LSTSROCQFVTARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-methanesulfonylphenyl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC Traditional name: 1-{1-[(4-methanesulfonylphenyl)methyl]piperidin-3-yl}-2-phenylethanone
• Synonyms: 1-{1-[4-(methylsulfonyl)benzyl]-3-piperidinyl}-2-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401733
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4813316
• LogD (pH = 7.4): 3.1284492
• Log P: 3.1479347
• Molar Refractivity: 105.1052 cm^3
• Polarizability: 41.497345 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -2.52
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6