4-benzyl-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase ID: 467782
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)CC1N(CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O4/c1-27-13-14-28-18-7-10-23(11-8-18)20(25)15-19-21(26)22-9-12-24(19)16-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,26)
• InChIKey: CWTAONASLMYEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC Traditional name: 4-benzyl-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• Synonyms: 4-benzyl-3-{2-[4-(2-methoxyethoxy)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.97574973
• LogD (pH = 7.4): 0.060721453
• Log P: 0.11940684
• Molar Refractivity: 107.0991 cm^3
• Polarizability: 41.83355 Å^3
• Polar Surface Area: 71.11 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: 0.71
• LOG S: -0.94
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7