1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidine-4-carbonitrile

• ChemBase ID: 851960
• Molecular Formular: C16H20FN3O
• Molecular Mass: 289.3479032
• Monoisotopic Mass: 289.1590405
• SMILES: C(=O)(N1CCC(C#N)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)C#N)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN3O/c1-19(2)15(13-3-5-14(17)6-4-13)16(21)20-9-7-12(11-18)8-10-20/h3-6,12,15H,7-10H2,1-2H3
• InChIKey: WCVDQAFEFBBNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidine-4-carbonitrile
• Synonyms: 1-[(dimethylamino)(4-fluorophenyl)acetyl]-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.048532985
• LogD (pH = 7.4): 1.3551902
• Log P: 1.5187532
• Molar Refractivity: 79.6238 cm^3
• Polarizability: 30.255142 Å^3
• Polar Surface Area: 47.34 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: 1.64
• LOG S: -2.98
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3