3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 646420
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N1CCCCCCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-18-9-8-17(20(14-18)29-2)16-25-13-10-23-22(27)19(25)15-21(26)24-11-6-4-3-5-7-12-24/h8-9,14,19H,3-7,10-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: OCKYWBXAGWZQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: 3-[2-(1-azocanyl)-2-oxoethyl]-4-(2,4-dimethoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2125777
• LogD (pH = 7.4): 1.6206317
• Log P: 1.6293572
• Molar Refractivity: 111.8505 cm^3
• Polarizability: 43.638706 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -2.08
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4