4-(1-benzofuran-5-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase ID: 646700
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C22H24N2O3/c1-22(2)15-23(11-12-24(22)18-5-7-19(26-3)8-6-18)21(25)17-4-9-20-16(14-17)10-13-27-20/h4-10,13-14H,11-12,15H2,1-3H3
• InChIKey: LYKOLDHMQPQQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-5-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC Traditional name: 4-(1-benzofuran-5-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• Synonyms: 4-(1-benzofuran-5-ylcarbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.36
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.6943285
• LogD (pH = 7.4): 3.707906
• Log P: 3.708082
• Molar Refractivity: 105.8397 cm^3
• Polarizability: 41.113197 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3