1-(2H-1,3-benzodioxole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 512312
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21NO3S/c21-19(14-6-9-17-18(12-14)23-13-22-17)20-10-2-1-4-15(20)7-8-16-5-3-11-24-16/h3,5-6,9,11-12,15H,1-2,4,7-8,10,13H2
• InChIKey: RGUHHXXXTYINAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-2-[2-(2-thienyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.175189
• LogD (pH = 7.4): 4.1751895
• Log P: 4.1751895
• Molar Refractivity: 93.5214 cm^3
• Polarizability: 36.04303 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4