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

• ChemBase ID: 713113
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H28N2O4/c1-3-21-7-9-22(10-8-21)19(23)16-11-17(20(24)25-2)13-18(12-16)26-14-15-5-4-6-15/h11-13,15H,3-10,14H2,1-2H3
• InChIKey: RATNNVRVGOXSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0442199
• LogD (pH = 7.4): 2.4027884
• Log P: 2.5461173
• Molar Refractivity: 100.76 cm^3
• Polarizability: 38.593494 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.13
• LOG S: -4.5
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7