methyl 3-(cyclobutylmethoxy)-5-(4-methylpiperazine-1-carbonyl)benzoate

• ChemBase ID: 660827
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCN(CC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H26N2O4/c1-20-6-8-21(9-7-20)18(22)15-10-16(19(23)24-2)12-17(11-15)25-13-14-4-3-5-14/h10-12,14H,3-9,13H2,1-2H3
• InChIKey: WIARRZVMMAMTJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-(4-methylpiperazine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-(4-methylpiperazine-1-carbonyl)benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-[(4-methyl-1-piperazinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93839616
• LogD (pH = 7.4): 2.1054957
• Log P: 2.1893094
• Molar Refractivity: 96.0114 cm^3
• Polarizability: 36.75637 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -3.95
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6