3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 586527
• Molecular Formular: C17H14F4N2O2
• Molecular Mass: 354.2988728
• Monoisotopic Mass: 354.09914058
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C17H14F4N2O2/c18-12-3-1-10(2-4-12)11-7-8-23(9-11)16(25)13-5-6-14(17(19,20)21)22-15(13)24/h1-6,11H,7-9H2,(H,22,24)
• InChIKey: VHMCCAXOJPZWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• Synonyms: 3-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3054023
• LogD (pH = 7.4): 4.303002
• Log P: 4.305433
• Molar Refractivity: 82.993 cm^3
• Polarizability: 30.060461 Å^3
• Polar Surface Area: 53.43 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: 2.99
• LOG S: -4.34
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3