3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase ID: 629772
• Molecular Formular: C17H21FN2S
• Molecular Mass: 304.4254432
• Monoisotopic Mass: 304.1409479
• SMILES: n1c(scc1)CN1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C17H21FN2S/c18-16-5-1-3-14(11-16)6-7-15-4-2-9-20(12-15)13-17-19-8-10-21-17/h1,3,5,8,10-11,15H,2,4,6-7,9,12-13H2
• InChIKey: NRQZBVRXGJOXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• Synonyms: 3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.715218
• LogD (pH = 7.4): 3.4539409
• Log P: 4.027584
• Molar Refractivity: 85.2631 cm^3
• Polarizability: 32.8009 Å^3
• Polar Surface Area: 16.13 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: 4.12
• LOG S: -4.07
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5