2-ethyl-5-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidine

• ChemBase ID: 707524
• Molecular Formular: C19H22FN3O
• Molecular Mass: 327.3958832
• Monoisotopic Mass: 327.17469056
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O/c1-2-18-21-11-16(12-22-18)19(24)23-9-3-4-15(13-23)10-14-5-7-17(20)8-6-14/h5-8,11-12,15H,2-4,9-10,13H2,1H3
• InChIKey: LTOVCEHJSXFAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidine
• Synonyms: 2-ethyl-5-{[3-(4-fluorobenzyl)piperidin-1-yl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3530974
• LogD (pH = 7.4): 3.3531094
• Log P: 3.3531096
• Molar Refractivity: 92.3714 cm^3
• Polarizability: 34.55711 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.02
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4