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

• ChemBase ID: 509781
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: N1(c2c(C#N)cccn2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O/c22-19-8-2-1-6-18(19)14-25-20(27)10-9-16-5-4-12-26(15-16)21-17(13-23)7-3-11-24-21/h1-3,6-8,11,16H,4-5,9-10,12,14-15H2,(H,25,27)
• InChIKey: BAEUBFYRANJRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.842732
• LogD (pH = 7.4): 3.8436449
• Log P: 3.8436568
• Molar Refractivity: 107.9821 cm^3
• Polarizability: 40.91652 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: 3.22
• LOG S: -5.01
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6