3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 558554
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C21H24N2O3/c1-15-4-2-5-16(12-15)13-22-8-10-23(11-9-22)21(25)17-14-26-19-7-3-6-18(24)20(17)19/h2,4-5,12,14H,3,6-11,13H2,1H3
• InChIKey: SVVDKVUHCUKIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038267
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9401147
• LogD (pH = 7.4): 2.5510395
• Log P: 2.5684705
• Molar Refractivity: 101.4473 cm^3
• Polarizability: 38.08568 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.47
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3