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

• ChemBase ID: 531037
• Molecular Formular: C16H19FN2S
• Molecular Mass: 290.3988632
• Monoisotopic Mass: 290.12529784
• SMILES: n1c(scc1)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C16H19FN2S/c17-15-3-1-13(2-4-15)11-14-5-8-19(9-6-14)12-16-18-7-10-20-16/h1-4,7,10,14H,5-6,8-9,11-12H2
• InChIKey: YMDQVNUFUAWZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4669213
• LogD (pH = 7.4): 3.1231487
• Log P: 3.5050616
• Molar Refractivity: 80.7391 cm^3
• Polarizability: 30.961153 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: -3.46
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4