1-[6-(2-fluoro-6-methoxyphenyl)pyridin-2-yl]piperazine

• ChemBase ID: 704479
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: n1c(c2c(F)cccc2OC)cccc1N1CCNCC1
• Canonical SMILES: COc1cccc(c1c1cccc(n1)N1CCNCC1)F
• InChI: InChI=1S/C16H18FN3O/c1-21-14-6-2-4-12(17)16(14)13-5-3-7-15(19-13)20-10-8-18-9-11-20/h2-7,18H,8-11H2,1H3
• InChIKey: UCRSGCPZNYRTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-fluoro-6-methoxyphenyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[6-(2-fluoro-6-methoxyphenyl)pyridin-2-yl]piperazine
• Synonyms: 1-[6-(2-fluoro-6-methoxyphenyl)pyridin-2-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.021597516
• LogD (pH = 7.4): 1.5449117
• Log P: 2.9402528
• Molar Refractivity: 80.8424 cm^3
• Polarizability: 31.85573 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -2.27
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 3