5-butyl-1-(2-methoxyphenyl)-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one

• ChemBase ID: 864919
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CN(C(=O)Cc2cnccc2)C(C1)CCCC)c1c(OC)cccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)Cc1cccnc1)c1ccccc1OC
• InChI: InChI=1S/C22H27N3O3/c1-3-4-9-18-15-25(19-10-5-6-11-20(19)28-2)22(27)16-24(18)21(26)13-17-8-7-12-23-14-17/h5-8,10-12,14,18H,3-4,9,13,15-16H2,1-2H3
• InChIKey: OUSWRXVZQFPUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1-(2-methoxyphenyl)-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 5-butyl-1-(2-methoxyphenyl)-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• Synonyms: 5-butyl-1-(2-methoxyphenyl)-4-(3-pyridinylacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.243991
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2280874
• LogD (pH = 7.4): 2.307974
• Log P: 2.309121
• Molar Refractivity: 106.9411 cm^3
• Polarizability: 41.632008 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -3.29
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7