3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase ID: 749831
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C25H28N2O3/c1-17-8-10-21-18(2)24(30-22(21)16-17)25(29)27-14-12-19(13-15-27)9-11-23(28)26-20-6-4-3-5-7-20/h3-8,10,16,19H,9,11-15H2,1-2H3,(H,26,28)
• InChIKey: RSDZOYNNQWBGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC Traditional name: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• Synonyms: 3-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5177884
• LogD (pH = 7.4): 4.517788
• Log P: 4.5177884
• Molar Refractivity: 119.5661 cm^3
• Polarizability: 45.875046 Å^3
• Polar Surface Area: 62.55 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: 4.34
• LOG S: -7.08
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5