3-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 636711
• Molecular Formular: C21H21FN2O2
• Molecular Mass: 352.4020432
• Monoisotopic Mass: 352.15870614
• SMILES: C1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H21FN2O2/c22-18-7-5-17(6-8-18)21(9-10-21)20(26)24-12-2-4-16(14-24)19(25)15-3-1-11-23-13-15/h1,3,5-8,11,13,16H,2,4,9-10,12,14H2
• InChIKey: XAZILWWFJDOSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 3-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carbonyl}pyridine
• Synonyms: (1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-piperidinyl)(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.847962
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7874334
• LogD (pH = 7.4): 2.7948692
• Log P: 2.794965
• Molar Refractivity: 96.359 cm^3
• Polarizability: 36.9049 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.9
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4