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

• ChemBase ID: 701452
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: C(C(=O)N1CCC(CC1)OCc1cnccc1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C22H34N4O3/c1-17(2)5-10-25-13-9-24-22(28)20(25)14-21(27)26-11-6-19(7-12-26)29-16-18-4-3-8-23-15-18/h3-4,8,15,17,19-20H,5-7,9-14,16H2,1-2H3,(H,24,28)
• InChIKey: LGXPQSHNRGDBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.297223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.385647
• LogD (pH = 7.4): 0.26281896
• Log P: 0.559628
• Molar Refractivity: 112.3209 cm^3
• Polarizability: 43.9162 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -1.83
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7