N-(3-acetylphenyl)-4-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}benzamide

• ChemBase ID: 771504
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(Cc2ccc(C(=O)Nc3cc(C(=O)C)ccc3)cc2)C[C@H](NC[C@@H]1C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)Cc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-13-25(16(2)12-23-15)14-18-7-9-19(10-8-18)22(27)24-21-6-4-5-20(11-21)17(3)26/h4-11,15-16,23H,12-14H2,1-3H3,(H,24,27)/t15-,16+/m1/s1
• InChIKey: OVFASRYNFQYIDB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-4-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(3-acetylphenyl)-4-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}benzamide
• Synonyms: N-(3-acetylphenyl)-4-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.293745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46473622
• LogD (pH = 7.4): 0.76735944
• Log P: 2.8613966
• Molar Refractivity: 110.13 cm^3
• Polarizability: 41.891617 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -4.71
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5