3-(3-methoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase ID: 602405
• Molecular Formular: C17H25NO2S
• Molecular Mass: 307.4509
• Monoisotopic Mass: 307.16060005
• SMILES: C(=O)(C1CN(CCCSC)CCC1)c1cc(OC)ccc1
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C17H25NO2S/c1-20-16-8-3-6-14(12-16)17(19)15-7-4-9-18(13-15)10-5-11-21-2/h3,6,8,12,15H,4-5,7,9-11,13H2,1-2H3
• InChIKey: OMHPTLWAWKLAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine
• Synonyms: (3-methoxyphenyl){1-[3-(methylthio)propyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354282
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07001008
• LogD (pH = 7.4): 1.8011776
• Log P: 3.0239916
• Molar Refractivity: 90.3336 cm^3
• Polarizability: 35.17481 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.64
• LOG S: -2.68
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5