ethyl 3-[(2-fluorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 320132
• Molecular Formular: C21H26FN3O2S
• Molecular Mass: 403.5134432
• Monoisotopic Mass: 403.17297631
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(nc1)SC)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O2S/c1-3-27-19(26)21(11-17-7-4-5-8-18(17)22)9-6-10-25(15-21)14-16-12-23-20(28-2)24-13-16/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3
• InChIKey: QHNLWPDXPLZHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-fluorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-fluorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-fluorobenzyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4685345
• LogD (pH = 7.4): 4.0342517
• Log P: 4.3069444
• Molar Refractivity: 111.1289 cm^3
• Polarizability: 42.68695 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.32
• LOG S: -3.61
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5