1-[(4-methanesulfonylphenyl)methyl]-2-(3-methoxyphenyl)piperidine

• ChemBase ID: 830335
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: S(=O)(=O)(c1ccc(CN2C(c3cc(OC)ccc3)CCCC2)cc1)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H25NO3S/c1-24-18-7-5-6-17(14-18)20-8-3-4-13-21(20)15-16-9-11-19(12-10-16)25(2,22)23/h5-7,9-12,14,20H,3-4,8,13,15H2,1-2H3
• InChIKey: WFZPMPWYYICSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methanesulfonylphenyl)methyl]-2-(3-methoxyphenyl)piperidine
• IUPAC Traditional name: 1-[(4-methanesulfonylphenyl)methyl]-2-(3-methoxyphenyl)piperidine
• Synonyms: 2-(3-methoxyphenyl)-1-[4-(methylsulfonyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3334084
• LogD (pH = 7.4): 3.1955574
• Log P: 3.2318861
• Molar Refractivity: 101.4923 cm^3
• Polarizability: 40.256664 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -2.85
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5