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

• ChemBase ID: 393848
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(C(=O)N1CCC(CC1)Oc1cnccc1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C21H32N4O3/c1-16(2)5-10-24-13-9-23-21(27)19(24)14-20(26)25-11-6-17(7-12-25)28-18-4-3-8-22-15-18/h3-4,8,15-17,19H,5-7,9-14H2,1-2H3,(H,23,27)
• InChIKey: NPSLBGKBQJFVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4271867
• LogD (pH = 7.4): 0.22924466
• Log P: 0.52618
• Molar Refractivity: 107.217 cm^3
• Polarizability: 42.06846 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -1.61
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6