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

• ChemBase ID: 330212
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(C(=O)N1CCC(CC1)Oc1ccc(cc1)C)C1C(=O)NCCN1C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3/c1-14-3-5-15(6-4-14)25-16-7-10-22(11-8-16)18(23)13-17-19(24)20-9-12-21(17)2/h3-6,16-17H,7-13H2,1-2H3,(H,20,24)
• InChIKey: OTXNBKWNKGYWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35053465
• LogD (pH = 7.4): 0.5999605
• Log P: 0.64635575
• Molar Refractivity: 95.9929 cm^3
• Polarizability: 37.360737 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -1.43
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4