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

• ChemBase ID: 349683
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: N1(c2nccc(C#N)c2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H23FN4O/c22-19-6-2-1-5-18(19)14-25-21(27)8-7-16-4-3-11-26(15-16)20-12-17(13-23)9-10-24-20/h1-2,5-6,9-10,12,16H,3-4,7-8,11,14-15H2,(H,25,27)
• InChIKey: BHHXHXPEPIDCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9023695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3821216
• LogD (pH = 7.4): 3.3823113
• Log P: 3.382314
• Molar Refractivity: 103.3937 cm^3
• Polarizability: 38.706303 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: 2.4
• LOG S: -4.19
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6