1-(2-chlorobenzenesulfonyl)-2-(3-methoxypropyl)piperidine

• ChemBase ID: 557737
• Molecular Formular: C15H22ClNO3S
• Molecular Mass: 331.85808
• Monoisotopic Mass: 331.10089225
• SMILES: S(=O)(=O)(N1C(CCCOC)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H22ClNO3S/c1-20-12-6-8-13-7-4-5-11-17(13)21(18,19)15-10-3-2-9-14(15)16/h2-3,9-10,13H,4-8,11-12H2,1H3
• InChIKey: BQWCPWAKRFYAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzenesulfonyl)-2-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-(2-chlorobenzenesulfonyl)-2-(3-methoxypropyl)piperidine
• Synonyms: 1-[(2-chlorophenyl)sulfonyl]-2-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0711534
• LogD (pH = 7.4): 3.0711534
• Log P: 3.0711534
• Molar Refractivity: 85.1798 cm^3
• Polarizability: 34.064476 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: 3.11
• LOG S: -4.28
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5