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

• ChemBase ID: 741860
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: C(C(=O)N1CCN(c2ncccn2)CC1)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC1N(CCNC1=O)CCCc1ccccc1
• InChI: InChI=1S/C23H30N6O2/c30-21(28-14-16-29(17-15-28)23-25-9-5-10-26-23)18-20-22(31)24-11-13-27(20)12-4-8-19-6-2-1-3-7-19/h1-3,5-7,9-10,20H,4,8,11-18H2,(H,24,31)
• InChIKey: MTNDASWJDRYJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.13937932
• LogD (pH = 7.4): 1.2677002
• Log P: 1.4319416
• Molar Refractivity: 120.095 cm^3
• Polarizability: 45.629524 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.043027
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.34
• LOG S: -2.76
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5