4-(2-{1-[(4-methanesulfonylphenyl)methyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 433532
• Molecular Formular: C21H27NO3S
• Molecular Mass: 373.50898
• Monoisotopic Mass: 373.17116473
• SMILES: S(=O)(=O)(c1ccc(CN2C(CCc3ccc(cc3)O)CCCC2)cc1)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H27NO3S/c1-26(24,25)21-13-8-18(9-14-21)16-22-15-3-2-4-19(22)10-5-17-6-11-20(23)12-7-17/h6-9,11-14,19,23H,2-5,10,15-16H2,1H3
• InChIKey: PXUISGBVZVLWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[(4-methanesulfonylphenyl)methyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-(2-{1-[(4-methanesulfonylphenyl)methyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 4-(2-{1-[4-(methylsulfonyl)benzyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.300855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9515924
• LogD (pH = 7.4): 3.5315945
• Log P: 3.819222
• Molar Refractivity: 106.366 cm^3
• Polarizability: 41.953117 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -2.73
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6