4-{3-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 445379
• Molecular Formular: C21H24FNO2
• Molecular Mass: 341.4191632
• Monoisotopic Mass: 341.17910723
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H24FNO2/c1-21(2,25)12-10-15-4-3-5-17(14-15)20(24)23-13-11-19(23)16-6-8-18(22)9-7-16/h3-9,14,19,25H,10-13H2,1-2H3
• InChIKey: DOGWBIWZBRGSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(3-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.749647
• LogD (pH = 7.4): 3.749647
• Log P: 3.749647
• Molar Refractivity: 97.5543 cm^3
• Polarizability: 36.946106 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.72
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5