2-{1-[4-(4-fluorophenyl)oxane-4-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 605040
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)C(c2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H23FN2O2/c22-17-8-6-16(7-9-17)21(10-14-26-15-11-21)20(25)24-13-3-5-19(24)18-4-1-2-12-23-18/h1-2,4,6-9,12,19H,3,5,10-11,13-15H2
• InChIKey: HUZGMSMGWIJQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(4-fluorophenyl)oxane-4-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[4-(4-fluorophenyl)oxane-4-carbonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-(1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8623435
• LogD (pH = 7.4): 2.8764334
• Log P: 2.8766162
• Molar Refractivity: 97.0422 cm^3
• Polarizability: 37.53603 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -2.43
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3