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

• ChemBase ID: 694910
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)14-24-12-9-22-20(26)18(24)13-19(25)23-10-5-17(6-11-23)16-3-7-21-8-4-16/h3-4,7-8,15,17-18H,5-6,9-14H2,1-2H3,(H,22,26)
• InChIKey: LHALLSGNTZFPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.235396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1629497
• LogD (pH = 7.4): 0.50989074
• Log P: 0.77854306
• Molar Refractivity: 101.3404 cm^3
• Polarizability: 39.538147 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -1.53
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4