1-(5-chloropyridin-2-yl)-4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine

• ChemBase ID: 659787
• Molecular Formular: C17H19ClFN3O
• Molecular Mass: 335.8036632
• Monoisotopic Mass: 335.12006814
• SMILES: N1(c2ncc(cc2)Cl)CCN(Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H19ClFN3O/c1-23-15-4-2-13(16(19)10-15)12-21-6-8-22(9-7-21)17-5-3-14(18)11-20-17/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: SYLIVMDLGPKGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-(2-fluoro-4-methoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5549672
• LogD (pH = 7.4): 3.5645175
• Log P: 3.6187427
• Molar Refractivity: 90.7903 cm^3
• Polarizability: 34.2308 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -3.53
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4