5-fluoro-2-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]phenol

• ChemBase ID: 835587
• Molecular Formular: C16H16FN3O2
• Molecular Mass: 301.3155432
• Monoisotopic Mass: 301.12265499
• SMILES: C(=O)(c1c(cc(cc1)F)O)N1CC(c2ncncc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)O)C(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H16FN3O2/c17-12-3-4-13(15(21)8-12)16(22)20-7-1-2-11(9-20)14-5-6-18-10-19-14/h3-6,8,10-11,21H,1-2,7,9H2
• InChIKey: KDDWMFIWRNAXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 5-fluoro-2-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]phenol
• Synonyms: 5-fluoro-2-[(3-pyrimidin-4-ylpiperidin-1-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.180228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3849146
• LogD (pH = 7.4): 1.9749202
• Log P: 2.3938444
• Molar Refractivity: 80.0251 cm^3
• Polarizability: 29.762104 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -1.72
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2