methyl 3-(cyclobutylmethoxy)-5-(3-oxopiperazine-1-carbonyl)benzoate

• ChemBase ID: 749040
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(=O)NCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C18H22N2O5/c1-24-18(23)14-7-13(17(22)20-6-5-19-16(21)10-20)8-15(9-14)25-11-12-3-2-4-12/h7-9,12H,2-6,10-11H2,1H3,(H,19,21)
• InChIKey: CPSQPYSNPZFSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-(3-oxopiperazine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-(3-oxopiperazine-1-carbonyl)benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-[(3-oxo-1-piperazinyl)carbonyl]benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.21
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.57

JChem

• Molar Refractivity: 90.7958 cm^3
• Polarizability: 34.65592 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.112436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0653816
• LogD (pH = 7.4): 1.0653809
• Log P: 1.0653816