3-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}-4-(2-phenylethyl)piperazin-2-one

• ChemBase ID: 701176
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: C(C(=O)N1CCN(c2ccncc2)CC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C23H29N5O2/c29-22(28-16-14-26(15-17-28)20-6-9-24-10-7-20)18-21-23(30)25-11-13-27(21)12-8-19-4-2-1-3-5-19/h1-7,9-10,21H,8,11-18H2,(H,25,30)
• InChIKey: DRZLYVPCPNXVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}-4-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}-4-(2-phenylethyl)piperazin-2-one
• Synonyms: 3-{2-oxo-2-[4-(4-pyridinyl)-1-piperazinyl]ethyl}-4-(2-phenylethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3298249
• LogD (pH = 7.4): 0.07305082
• Log P: 1.0144248
• Molar Refractivity: 116.7268 cm^3
• Polarizability: 44.66808 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.24
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 6