N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3-hydroxybenzamide

• ChemBase ID: 451888
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(NCC1CN(C/C=C/c2occc2)CCC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)NCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C20H24N2O3/c23-18-7-1-6-17(13-18)20(24)21-14-16-5-2-10-22(15-16)11-3-8-19-9-4-12-25-19/h1,3-4,6-9,12-13,16,23H,2,5,10-11,14-15H2,(H,21,24)/b8-3+
• InChIKey: PDBMDDLTMVMDMG-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3-hydroxybenzamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3-hydroxybenzamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3-hydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.871798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3209314
• LogD (pH = 7.4): 2.051359
• Log P: 2.3652873
• Molar Refractivity: 99.5064 cm^3
• Polarizability: 37.428257 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -3.76
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6