N-[(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]propanamide

• ChemBase ID: 315114
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(Cc2c(c3occc3)cccc2)CC(CNC(=O)CC)CCC1
• Canonical SMILES: CCC(=O)NCC1CCCN(C1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C20H26N2O2/c1-2-20(23)21-13-16-7-5-11-22(14-16)15-17-8-3-4-9-18(17)19-10-6-12-24-19/h3-4,6,8-10,12,16H,2,5,7,11,13-15H2,1H3,(H,21,23)
• InChIKey: OZKYWZONHYPBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]propanamide
• IUPAC Traditional name: N-[(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]propanamide
• Synonyms: N-({1-[2-(2-furyl)benzyl]piperidin-3-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.744774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31690064
• LogD (pH = 7.4): 1.3018116
• Log P: 2.8548324
• Molar Refractivity: 96.2995 cm^3
• Polarizability: 38.592518 Å^3
• Polar Surface Area: 45.48 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: 2.81
• LOG S: -3.98
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6