4-[2-(azocan-1-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 554676
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CN2CCCCCCC2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-27-19-9-7-8-18(14-19)15-23-12-13-24(17-21(23)26)20(25)16-22-10-5-3-2-4-6-11-22/h7-9,14H,2-6,10-13,15-17H2,1H3
• InChIKey: GDXLJZBKLZLJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(azocan-1-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(azocan-1-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(1-azocanylacetyl)-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.415144
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.98691934
• LogD (pH = 7.4): 0.7844377
• Log P: 1.5617355
• Molar Refractivity: 105.8393 cm^3
• Polarizability: 41.11208 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.38
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5