4-[(1-acetylpiperidin-4-yl)oxy]-N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-3-methoxybenzamide

• ChemBase ID: 527225
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C(=O)(N(Cc1occc1)CC#CC)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: CC#CCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)Cc1ccco1
• InChI: InChI=1S/C24H28N2O5/c1-4-5-12-26(17-21-7-6-15-30-21)24(28)19-8-9-22(23(16-19)29-3)31-20-10-13-25(14-11-20)18(2)27/h6-9,15-16,20H,10-14,17H2,1-3H3
• InChIKey: HRWFWPYEKSSCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-acetylpiperidin-4-yl)oxy]-N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-3-methoxybenzamide
• IUPAC Traditional name: 4-[(1-acetylpiperidin-4-yl)oxy]-N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-3-methoxybenzamide
• Synonyms: 4-[(1-acetyl-4-piperidinyl)oxy]-N-2-butyn-1-yl-N-(2-furylmethyl)-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.058829
• LogD (pH = 7.4): 2.058829
• Log P: 2.058829
• Molar Refractivity: 117.663 cm^3
• Polarizability: 44.321114 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -3.92
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7