4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 737874
• Molecular Formular: C17H21FN4
• Molecular Mass: 300.3738432
• Monoisotopic Mass: 300.17502491
• SMILES: n1c(N2CC(CCc3c(F)cccc3)CCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C17H21FN4/c18-15-6-2-1-5-14(15)8-7-13-4-3-11-22(12-13)16-9-10-20-17(19)21-16/h1-2,5-6,9-10,13H,3-4,7-8,11-12H2,(H2,19,20,21)
• InChIKey: DBBFKKXCCNMWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6667547
• LogD (pH = 7.4): 3.735074
• Log P: 3.9830792
• Molar Refractivity: 88.2378 cm^3
• Polarizability: 32.149532 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.85
• LOG S: -4.68
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4