3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-[(4-phenylphenyl)methyl]piperazin-2-one

• ChemBase ID: 423138
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H32N4O3/c30-17-16-27-12-14-28(15-13-27)24(31)18-23-25(32)26-10-11-29(23)19-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-9,23,30H,10-19H2,(H,26,32)
• InChIKey: VCRANFZOSQDHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-[(4-phenylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-[(4-phenylphenyl)methyl]piperazin-2-one
• Synonyms: 4-(4-biphenylylmethyl)-3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.235851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5543014
• LogD (pH = 7.4): 0.8250432
• Log P: 1.0094392
• Molar Refractivity: 125.0587 cm^3
• Polarizability: 49.849293 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.24
• LOG S: -0.77
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 7