3-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidine-1-carbonyl)pyridine

• ChemBase ID: 704754
• Molecular Formular: C24H30FN3O
• Molecular Mass: 395.5129032
• Monoisotopic Mass: 395.23729082
• SMILES: C(=O)(N1CCC(N2CC(CCc3ccc(F)cc3)CCC2)CC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C24H30FN3O/c25-22-9-7-19(8-10-22)5-6-20-3-2-14-28(18-20)23-11-15-27(16-12-23)24(29)21-4-1-13-26-17-21/h1,4,7-10,13,17,20,23H,2-3,5-6,11-12,14-16,18H2
• InChIKey: CAPUEPRLVBDVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 3-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidine-1-carbonyl)pyridine
• Synonyms: 3-[2-(4-fluorophenyl)ethyl]-1'-(3-pyridinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0063486365
• LogD (pH = 7.4): 0.994422
• Log P: 3.4613543
• Molar Refractivity: 114.351 cm^3
• Polarizability: 43.597713 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.98
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5