4-[(2-fluorophenyl)methyl]-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase ID: 452761
• Molecular Formular: C16H19FN2S
• Molecular Mass: 290.3988632
• Monoisotopic Mass: 290.12529784
• SMILES: n1c(csc1)CN1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CC1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C16H19FN2S/c17-16-4-2-1-3-14(16)9-13-5-7-19(8-6-13)10-15-11-20-12-18-15/h1-4,11-13H,5-10H2
• InChIKey: AYXZUJKYIUGEDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methyl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 4-[(2-fluorophenyl)methyl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• Synonyms: 4-(2-fluorobenzyl)-1-(1,3-thiazol-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7444335
• LogD (pH = 7.4): 3.2727406
• Log P: 3.513367
• Molar Refractivity: 80.8899 cm^3
• Polarizability: 30.960299 Å^3
• Polar Surface Area: 16.13 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: 3.59
• LOG S: -3.13
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4