1-(2-methoxyphenyl)-4-[(2S)-2-(methylamino)propanoyl]piperazin-2-one

• ChemBase ID: 695495
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(=O)CN(C(=O)[C@@H](NC)C)CC1)c1c(OC)cccc1
• Canonical SMILES: CN[C@H](C(=O)N1CCN(C(=O)C1)c1ccccc1OC)C
• InChI: InChI=1S/C15H21N3O3/c1-11(16-2)15(20)17-8-9-18(14(19)10-17)12-6-4-5-7-13(12)21-3/h4-7,11,16H,8-10H2,1-3H3/t11-/m0/s1
• InChIKey: TVOYHQAQDUVZPA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[(2S)-2-(methylamino)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[(2S)-2-(methylamino)propanoyl]piperazin-2-one
• Synonyms: 1-(2-methoxyphenyl)-4-(N-methyl-L-alanyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9304664
• LogD (pH = 7.4): -1.293104
• Log P: -0.05856634
• Molar Refractivity: 78.8595 cm^3
• Polarizability: 30.79665 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -1.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4