3-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 501691
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(C(=O)N2C(C(=O)N3CCCC3)CNCC2)c2c(oc1)CCCC2=O
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1coc2c1C(=O)CCC2)N1CCCC1
• InChI: InChI=1S/C18H23N3O4/c22-14-4-3-5-15-16(14)12(11-25-15)17(23)21-9-6-19-10-13(21)18(24)20-7-1-2-8-20/h11,13,19H,1-10H2
• InChIKey: SIEDJZAQVIZFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 3-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 3-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7926484
• LogD (pH = 7.4): -0.45319274
• Log P: -0.3163255
• Molar Refractivity: 91.4853 cm^3
• Polarizability: 34.650467 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.74
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 2