3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5-fluorobenzonitrile

• ChemBase ID: 584668
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H24FN3O/c1-25(2)15-16-6-8-18(9-7-16)21-5-3-4-10-26(21)22(27)19-11-17(14-24)12-20(23)13-19/h6-9,11-13,21H,3-5,10,15H2,1-2H3
• InChIKey: OAXBZXXFXTYRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5-fluorobenzonitrile
• IUPAC Traditional name: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5-fluorobenzonitrile
• Synonyms: 3-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-5-fluorobenzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68909293
• LogD (pH = 7.4): 2.319351
• Log P: 3.8460395
• Molar Refractivity: 105.8353 cm^3
• Polarizability: 39.75545 Å^3
• Polar Surface Area: 47.34 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: 2.4
• LOG S: -4.18
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4