methyl (2S)-2-amino-5-[4-(2-methoxybenzoyl)piperazin-1-yl]-5-oxopentanoate

• ChemBase ID: 473042
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CC[C@@H](C(=O)OC)N)CC1
• Canonical SMILES: COC(=O)[C@H](CCC(=O)N1CCN(CC1)C(=O)c1ccccc1OC)N
• InChI: InChI=1S/C18H25N3O5/c1-25-15-6-4-3-5-13(15)17(23)21-11-9-20(10-12-21)16(22)8-7-14(19)18(24)26-2/h3-6,14H,7-12,19H2,1-2H3/t14-/m0/s1
• InChIKey: BAZMUBGNZCKWFI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-5-[4-(2-methoxybenzoyl)piperazin-1-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl (2S)-2-amino-5-[4-(2-methoxybenzoyl)piperazin-1-yl]-5-oxopentanoate
• Synonyms: methyl (2S)-2-amino-5-[4-(2-methoxybenzoyl)-1-piperazinyl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0488412
• LogD (pH = 7.4): -0.5810859
• Log P: -0.37504137
• Molar Refractivity: 95.1274 cm^3
• Polarizability: 36.930313 Å^3
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.17
• LOG S: -3.01
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 7