4-(4-benzoylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)aniline

• ChemBase ID: 332096
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: C(=O)(N1CCN(C(=O)c2ccccc2)CC1)c1ccc(NCC=C)cc1
• Canonical SMILES: C=CCNc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-2-12-22-19-10-8-18(9-11-19)21(26)24-15-13-23(14-16-24)20(25)17-6-4-3-5-7-17/h2-11,22H,1,12-16H2
• InChIKey: RYGUOCIYOYVLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzoylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)aniline
• IUPAC Traditional name: 4-(4-benzoylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)aniline
• Synonyms: N-allyl-4-[(4-benzoylpiperazin-1-yl)carbonyl]aniline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -4.11
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.3994937
• LogD (pH = 7.4): 2.4034045
• Log P: 2.4034545
• Molar Refractivity: 105.2781 cm^3
• Polarizability: 38.644497 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3