3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 639554
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-16-13-17(7-8-19(16)27-2)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: WJZMFOYWPKDNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one
• Synonyms: 3-[2-(1-azepanyl)-2-oxoethyl]-4-(4-methoxy-3-methylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9970712
• LogD (pH = 7.4): 1.8230498
• Log P: 1.8558812
• Molar Refractivity: 105.8275 cm^3
• Polarizability: 41.03641 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -1.71
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4