1-[4-(3-{[(1-benzofuran-2-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 428738
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2oc3c(c2)cccc3)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-16(26)24-9-11-25(12-10-24)21-18(6-4-8-23-21)14-22-15-19-13-17-5-2-3-7-20(17)27-19/h2-8,13,22H,9-12,14-15H2,1H3
• InChIKey: BPBLNKBOEWYSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-{[(1-benzofuran-2-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-{[(1-benzofuran-2-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(1-benzofuran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2114202
• LogD (pH = 7.4): 1.4862931
• Log P: 1.8940352
• Molar Refractivity: 105.5437 cm^3
• Polarizability: 41.278778 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -2.77
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5