5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine

• ChemBase ID: 593199
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-21-19-22-11-16(12-23-19)18(25)24-10-2-3-15(13-24)5-4-14-6-8-17(20)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3,(H,21,22,23)
• InChIKey: YTBBAUPDNKKLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine
• Synonyms: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-N-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8801804
• LogD (pH = 7.4): 2.880273
• Log P: 2.8802743
• Molar Refractivity: 97.8609 cm^3
• Polarizability: 35.708424 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.37
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5