3-(4-methanesulfonylphenyl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 648778
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: S(=O)(=O)(c1ccc(c2cc(cc(c2)CCC2NCCCC2)O)cc1)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H25NO3S/c1-25(23,24)20-9-6-16(7-10-20)17-12-15(13-19(22)14-17)5-8-18-4-2-3-11-21-18/h6-7,9-10,12-14,18,21-22H,2-5,8,11H2,1H3
• InChIKey: DOBBGHNWWWWOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenyl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-(4-methanesulfonylphenyl)-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 4'-(methylsulfonyl)-5-(2-piperidin-2-ylethyl)biphenyl-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.73166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13117535
• LogD (pH = 7.4): 0.6781647
• Log P: 2.6004784
• Molar Refractivity: 101.5949 cm^3
• Polarizability: 41.482967 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -2.48
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5