1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-3-ol

• ChemBase ID: 723370
• Molecular Formular: C28H31FN4O3
• Molecular Mass: 490.5691432
• Monoisotopic Mass: 490.23801909
• SMILES: c1(c(C(=O)N2CC(O)CCC2)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C28H31FN4O3/c1-36-26-11-5-2-8-21(26)24-13-12-22(28(35)33-14-6-7-20(34)19-33)27(30-24)32-17-15-31(16-18-32)25-10-4-3-9-23(25)29/h2-5,8-13,20,34H,6-7,14-19H2,1H3
• InChIKey: GTJJUSLKCWRWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-3-ol
• Synonyms: 1-{[2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-3-pyridinyl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.27893
• LogD (pH = 7.4): 4.287762
• Log P: 4.2878757
• Molar Refractivity: 139.0109 cm^3
• Polarizability: 52.995914 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -6.74
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 4