1-(2-fluorophenyl)-4-[6-(2-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine

• ChemBase ID: 676655
• Molecular Formular: C27H29FN4O2
• Molecular Mass: 460.5431632
• Monoisotopic Mass: 460.22745441
• SMILES: c1(c(C(=O)N2CCCC2)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N1CCCC1
• InChI: InChI=1S/C27H29FN4O2/c1-34-25-11-5-2-8-20(25)23-13-12-21(27(33)32-14-6-7-15-32)26(29-23)31-18-16-30(17-19-31)24-10-4-3-9-22(24)28/h2-5,8-13H,6-7,14-19H2,1H3
• InChIKey: WZVOOIFILNQHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[6-(2-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[6-(2-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-[6-(2-methoxyphenyl)-3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.909253
• LogD (pH = 7.4): 4.918097
• Log P: 4.918211
• Molar Refractivity: 133.0484 cm^3
• Polarizability: 50.53206 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.99
• LOG S: -6.63
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4