4-(3-aminopropanoyl)-5-butyl-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase ID: 628345
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)CN(C(=O)CCN)C(C1)CCCC)c1c(OC)cccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)CCN)c1ccccc1OC
• InChI: InChI=1S/C18H27N3O3/c1-3-4-7-14-12-21(15-8-5-6-9-16(15)24-2)18(23)13-20(14)17(22)10-11-19/h5-6,8-9,14H,3-4,7,10-13,19H2,1-2H3
• InChIKey: RWSIKHJZFYVPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropanoyl)-5-butyl-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-aminopropanoyl)-5-butyl-1-(2-methoxyphenyl)piperazin-2-one
• Synonyms: 4-beta-alanyl-5-butyl-1-(2-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9287126
• LogD (pH = 7.4): -0.70596635
• Log P: 1.0053365
• Molar Refractivity: 92.4352 cm^3
• Polarizability: 36.310528 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.51
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7