5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylphenol

• ChemBase ID: 634180
• Molecular Formular: C18H18FNO2
• Molecular Mass: 299.3394232
• Monoisotopic Mass: 299.13215704
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C18H18FNO2/c1-12-6-7-13(10-17(12)21)18(22)20-9-8-14(11-20)15-4-2-3-5-16(15)19/h2-7,10,14,21H,8-9,11H2,1H3
• InChIKey: WDLPVDMZQVVNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylphenol
• Synonyms: 5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.197771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5282838
• LogD (pH = 7.4): 3.5215487
• Log P: 3.5283706
• Molar Refractivity: 84.2759 cm^3
• Polarizability: 31.418446 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -3.05
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2