1-(4-{[2-(furan-2-ylmethoxy)phenyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 450322
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: N1(C(=O)C)CCC(Nc2c(OCc3occc3)cccc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C18H22N2O3/c1-14(21)20-10-8-15(9-11-20)19-17-6-2-3-7-18(17)23-13-16-5-4-12-22-16/h2-7,12,15,19H,8-11,13H2,1H3
• InChIKey: ZHFCCVJCMOESGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(furan-2-ylmethoxy)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(furan-2-ylmethoxy)phenyl]amino}piperidin-1-yl)ethanone
• Synonyms: 1-acetyl-N-[2-(2-furylmethoxy)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.907051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.158769
• LogD (pH = 7.4): 1.3241948
• Log P: 1.3267729
• Molar Refractivity: 89.4408 cm^3
• Polarizability: 33.816402 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.64
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5