5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 817208
• Molecular Formular: C18H20FN3OS
• Molecular Mass: 345.4343032
• Monoisotopic Mass: 345.1311115
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3OS/c1-24-18-20-11-15(12-21-18)17(23)22-8-6-14(7-9-22)10-13-2-4-16(19)5-3-13/h2-5,11-12,14H,6-10H2,1H3
• InChIKey: XNFZKLYIJJSUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• Log P: 3.5131907
• Molar Refractivity: 95.902 cm^3
• Polarizability: 35.802216 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.513188
• LogD (pH = 7.4): 3.5131907

供应商提供(Chembridge)

• Log P: 2.81
• LOG S: -4.12
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0