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

• ChemBase ID: 313252
• Molecular Formular: C16H15FN2O2
• Molecular Mass: 286.3009032
• Monoisotopic Mass: 286.11175595
• SMILES: C(=O)(N1CC(c2ccc(cc2)F)CC1)c1ncccc1O
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H15FN2O2/c17-13-5-3-11(4-6-13)12-7-9-19(10-12)16(21)15-14(20)2-1-8-18-15/h1-6,8,12,20H,7,9-10H2
• InChIKey: KNNZDFIAQWGJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.522868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.82907
• LogD (pH = 7.4): 2.5964074
• Log P: 2.833127
• Molar Refractivity: 76.7058 cm^3
• Polarizability: 28.793926 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.25
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2