3-[2-(3-methoxyphenyl)ethyl]-1-(thiophene-3-carbonyl)piperidine

• ChemBase ID: 353014
• Molecular Formular: C19H23NO2S
• Molecular Mass: 329.45642
• Monoisotopic Mass: 329.14494998
• SMILES: C(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)c1cscc1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C19H23NO2S/c1-22-18-6-2-4-15(12-18)7-8-16-5-3-10-20(13-16)19(21)17-9-11-23-14-17/h2,4,6,9,11-12,14,16H,3,5,7-8,10,13H2,1H3
• InChIKey: CXZMSJPDNGYOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenyl)ethyl]-1-(thiophene-3-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(3-methoxyphenyl)ethyl]-1-(thiophene-3-carbonyl)piperidine
• Synonyms: 3-[2-(3-methoxyphenyl)ethyl]-1-(3-thienylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.132289
• LogD (pH = 7.4): 4.1322894
• Log P: 4.1322894
• Molar Refractivity: 94.4094 cm^3
• Polarizability: 36.018368 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.96
• LOG S: -4.86
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4