N-{[2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl}propanamide

• ChemBase ID: 684401
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C1(=CCNCC1)c1c(CNC(=O)CC)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1C1=CCNCC1
• InChI: InChI=1S/C15H20N2O/c1-2-15(18)17-11-13-5-3-4-6-14(13)12-7-9-16-10-8-12/h3-7,16H,2,8-11H2,1H3,(H,17,18)
• InChIKey: LDIZMPHVYOEUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: N-{[2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl}propanamide
• Synonyms: N-[2-(1,2,3,6-tetrahydropyridin-4-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.906046
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.570322
• LogD (pH = 7.4): -0.53189737
• Log P: 1.612523
• Molar Refractivity: 74.7191 cm^3
• Polarizability: 28.752098 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.66
• LOG S: -2.4
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4