8-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 695146
• Molecular Formular: C21H22N2OS
• Molecular Mass: 350.47718
• Monoisotopic Mass: 350.14528433
• SMILES: C(=O)(c1c2ncccc2ccc1)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(c1cccc2c1nccc2)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C21H22N2OS/c24-21(19-10-3-6-16-7-4-13-22-20(16)19)23-14-2-1-8-17(23)11-12-18-9-5-15-25-18/h3-7,9-10,13,15,17H,1-2,8,11-12,14H2
• InChIKey: MTSSRAAVYJHVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 8-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}quinoline
• Synonyms: 8-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7083554
• LogD (pH = 7.4): 4.7095947
• Log P: 4.7096105
• Molar Refractivity: 101.6758 cm^3
• Polarizability: 40.201298 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.73
• LOG S: -4.09
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4