N-{[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}but-3-enamide

• ChemBase ID: 425227
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(Cc2cc3c(occ3)cc2)CCC(CNC(=O)CC=C)CC1
• Canonical SMILES: C=CCC(=O)NCC1CCN(CC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H24N2O2/c1-2-3-19(22)20-13-15-6-9-21(10-7-15)14-16-4-5-18-17(12-16)8-11-23-18/h2,4-5,8,11-12,15H,1,3,6-7,9-10,13-14H2,(H,20,22)
• InChIKey: MKAHLQAIQBMGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}but-3-enamide
• IUPAC Traditional name: N-{[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}but-3-enamide
• Synonyms: N-{[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}but-3-enamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.53
• LOG S: -3.64
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 92.3574 cm^3
• Polarizability: 36.7486 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.969067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5763849
• LogD (pH = 7.4): 1.1456524
• Log P: 2.4055076