1-(1-benzofuran-5-carbonyl)-4-[(4-chlorophenyl)methyl]piperazine

• ChemBase ID: 694951
• Molecular Formular: C20H19ClN2O2
• Molecular Mass: 354.83006
• Monoisotopic Mass: 354.11350554
• SMILES: C(=O)(N1CCN(Cc2ccc(Cl)cc2)CC1)c1cc2c(occ2)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C20H19ClN2O2/c21-18-4-1-15(2-5-18)14-22-8-10-23(11-9-22)20(24)17-3-6-19-16(13-17)7-12-25-19/h1-7,12-13H,8-11,14H2
• InChIKey: RCULVRIATXUMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-5-carbonyl)-4-[(4-chlorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-(1-benzofuran-5-carbonyl)-4-[(4-chlorophenyl)methyl]piperazine
• Synonyms: 1-(1-benzofuran-5-ylcarbonyl)-4-(4-chlorobenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0114825
• LogD (pH = 7.4): 3.5902479
• Log P: 3.605999
• Molar Refractivity: 99.2384 cm^3
• Polarizability: 38.99517 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -4.3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3