1-(4-benzylpiperazin-1-yl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 714933
• Molecular Formular: C26H35N5O2
• Molecular Mass: 449.5884
• Monoisotopic Mass: 449.27907539
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C26H35N5O2/c32-25(30-17-15-29(16-18-30)20-22-5-2-1-3-6-22)10-8-23-7-4-14-31(21-23)26(33)11-9-24-19-27-12-13-28-24/h1-3,5-6,12-13,19,23H,4,7-11,14-18,20-21H2
• InChIKey: DYLWYXUYHXJMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}propan-1-one
• Synonyms: 2-(3-{3-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}-3-oxopropyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.48204336
• LogD (pH = 7.4): 0.9518137
• Log P: 1.1307801
• Molar Refractivity: 128.6039 cm^3
• Polarizability: 50.077118 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -2.36
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8