methyl 2-{4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy}acetate

• ChemBase ID: 350661
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: C(=O)(N1CC(=O)N(CC1)CCCC)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)Nc1ccc(cc1)OCC(=O)OC
• InChI: InChI=1S/C18H25N3O5/c1-3-4-9-20-10-11-21(12-16(20)22)18(24)19-14-5-7-15(8-6-14)26-13-17(23)25-2/h5-8H,3-4,9-13H2,1-2H3,(H,19,24)
• InChIKey: AXEBFNXPPZTWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy}acetate
• IUPAC Traditional name: methyl 2-[4-(4-butyl-3-oxopiperazine-1-carbonylamino)phenoxy]acetate
• Synonyms: methyl (4-{[(4-butyl-3-oxopiperazin-1-yl)carbonyl]amino}phenoxy)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0617357
• LogD (pH = 7.4): 1.0617356
• Log P: 1.0617357
• Molar Refractivity: 96.3128 cm^3
• Polarizability: 36.74963 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.33
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8