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

• ChemBase ID: 425110
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)15-25-12-9-23-22(27)20(25)14-21(26)24-10-7-18(8-11-24)28-19-6-4-5-17(3)13-19/h4-6,13,16,18,20H,7-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: HVSCTXGZKARALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2214365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06430771
• LogD (pH = 7.4): 1.6237211
• Log P: 1.8906589
• Molar Refractivity: 109.7371 cm^3
• Polarizability: 42.88031 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -2.25
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5