methyl 4-{4-[2-(morpholin-2-yl)acetyl]piperazin-1-yl}benzoate

• ChemBase ID: 824766
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)OC)cc2)CC1)CC1OCCNC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CC1OCCNC1
• InChI: InChI=1S/C18H25N3O4/c1-24-18(23)14-2-4-15(5-3-14)20-7-9-21(10-8-20)17(22)12-16-13-19-6-11-25-16/h2-5,16,19H,6-13H2,1H3
• InChIKey: INZBTZKVOBQHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[2-(morpholin-2-yl)acetyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[2-(morpholin-2-yl)acetyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-[4-(2-morpholinylacetyl)-1-piperazinyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0212188
• LogD (pH = 7.4): -0.33235702
• Log P: 0.74551046
• Molar Refractivity: 94.4116 cm^3
• Polarizability: 36.3011 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.11
• LOG S: -3.14
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5