2-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase ID: 586870
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(=O)CN(C(=O)C2N(C(=O)N)CCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C17H22N4O4/c1-25-14-7-3-2-5-12(14)20-10-9-19(11-15(20)22)16(23)13-6-4-8-21(13)17(18)24/h2-3,5,7,13H,4,6,8-11H2,1H3,(H2,18,24)
• InChIKey: VNVHHXRCSJMPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]pyrrolidine-1-carboxamide
• Synonyms: 2-{[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]carbonyl}-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7331801
• LogD (pH = 7.4): -0.7331801
• Log P: -0.7331801
• Molar Refractivity: 89.8945 cm^3
• Polarizability: 34.632248 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.87
• LOG S: -2.29
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 3