1-(2-fluoro-4-methylbenzenesulfonyl)-2-(3-methoxypropyl)piperidine

• ChemBase ID: 622967
• Molecular Formular: C16H24FNO3S
• Molecular Mass: 329.4300632
• Monoisotopic Mass: 329.14609285
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)F)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C16H24FNO3S/c1-13-8-9-16(15(17)12-13)22(19,20)18-10-4-3-6-14(18)7-5-11-21-2/h8-9,12,14H,3-7,10-11H2,1-2H3
• InChIKey: BZIITYJVPIUYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methylbenzenesulfonyl)-2-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-(2-fluoro-4-methylbenzenesulfonyl)-2-(3-methoxypropyl)piperidine
• Synonyms: 1-[(2-fluoro-4-methylphenyl)sulfonyl]-2-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1232321
• LogD (pH = 7.4): 3.1232321
• Log P: 3.1232321
• Molar Refractivity: 85.6326 cm^3
• Polarizability: 33.604164 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: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -4.19
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5