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

• ChemBase ID: 627250
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N3O4/c1-27-17-8-7-16(19(13-17)28-2)15-24-12-9-22-21(26)18(24)14-20(25)23-10-5-3-4-6-11-23/h7-8,13,18H,3-6,9-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: GDDLCERUGBLYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76800895
• LogD (pH = 7.4): 1.1760627
• Log P: 1.1847885
• Molar Refractivity: 107.2495 cm^3
• Polarizability: 41.80076 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: 2.73
• LOG S: -0.78
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4