3-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 374261
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c22-19-4-1-17(2-5-19)15-25-21(27)6-3-16-8-11-26(12-9-16)20-13-18(14-23)7-10-24-20/h1-2,4-5,7,10,13,16H,3,6,8-9,11-12,15H2,(H,25,27)
• InChIKey: HWIYMMJIFKNZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3041668
• LogD (pH = 7.4): 3.3043578
• Log P: 3.3043602
• Molar Refractivity: 103.4707 cm^3
• Polarizability: 38.70646 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -4.09
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6