5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 781135
• Molecular Formular: C22H21FN4O
• Molecular Mass: 376.4267432
• Monoisotopic Mass: 376.16993953
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H21FN4O/c23-18-11-9-16(10-12-18)20-8-4-5-13-27(20)21(28)17-14-24-22(25-15-17)26-19-6-2-1-3-7-19/h1-3,6-7,9-12,14-15,20H,4-5,8,13H2,(H,24,25,26)
• InChIKey: DTVKNGSNKLJABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2437425
• LogD (pH = 7.4): 4.2437463
• Log P: 4.2437477
• Molar Refractivity: 106.6675 cm^3
• Polarizability: 39.831196 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4