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

• ChemBase ID: 724853
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N3O4/c1-27-18-9-7-8-16(20(18)28-2)15-24-13-10-22-21(26)17(24)14-19(25)23-11-5-3-4-6-12-23/h7-9,17H,3-6,10-15H2,1-2H3,(H,22,26)
• InChIKey: OOTLUQWWLBLCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75357604
• LogD (pH = 7.4): 1.1755903
• Log P: 1.1847885
• Molar Refractivity: 107.2495 cm^3
• Polarizability: 41.802273 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: 1.02
• LOG S: -2.91
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6