2-(3-methoxypropyl)-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine

• ChemBase ID: 531268
• Molecular Formular: C14H23NO3S2
• Molecular Mass: 317.46732
• Monoisotopic Mass: 317.1119356
• SMILES: S(=O)(=O)(c1scc(c1)C)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C14H23NO3S2/c1-12-10-14(19-11-12)20(16,17)15-8-4-3-6-13(15)7-5-9-18-2/h10-11,13H,3-9H2,1-2H3
• InChIKey: RKDNVXBOACIFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine
• IUPAC Traditional name: 2-(3-methoxypropyl)-1-(4-methylthiophen-2-ylsulfonyl)piperidine
• Synonyms: 2-(3-methoxypropyl)-1-[(4-methyl-2-thienyl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.926968
• LogD (pH = 7.4): 2.926968
• Log P: 2.926968
• Molar Refractivity: 81.6819 cm^3
• Polarizability: 32.61948 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: 2.81
• LOG S: -3.92
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5