methyl 4-methoxy-3-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}benzoate

• ChemBase ID: 744417
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(C(=O)OC)ccc1OC)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)CN1CCN(C(=O)C1C)CC(C)C)OC
• InChI: InChI=1S/C19H28N2O4/c1-13(2)11-21-9-8-20(14(3)18(21)22)12-16-10-15(19(23)25-5)6-7-17(16)24-4/h6-7,10,13-14H,8-9,11-12H2,1-5H3
• InChIKey: VEEDDGRTEGPAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-3-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-methoxy-3-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}benzoate
• Synonyms: methyl 3-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)methyl]-4-methoxybenzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -4.12

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2611067
• LogD (pH = 7.4): 2.5159402
• Log P: 2.5203836
• Molar Refractivity: 97.0585 cm^3
• Polarizability: 37.689724 Å^3
• Polar Surface Area: 59.08 Å^2