ethyl 2-(4-{[4-(3-hydroxyphenyl)piperazine-1-carbonyl]amino}phenyl)acetate

• ChemBase ID: 662114
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H25N3O4/c1-2-28-20(26)14-16-6-8-17(9-7-16)22-21(27)24-12-10-23(11-13-24)18-4-3-5-19(25)15-18/h3-9,15,25H,2,10-14H2,1H3,(H,22,27)
• InChIKey: LJVAFTNGICUCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{[4-(3-hydroxyphenyl)piperazine-1-carbonyl]amino}phenyl)acetate
• IUPAC Traditional name: ethyl 2-{4-[4-(3-hydroxyphenyl)piperazine-1-carbonylamino]phenyl}acetate
• Synonyms: ethyl [4-({[4-(3-hydroxyphenyl)piperazin-1-yl]carbonyl}amino)phenyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8995004
• LogD (pH = 7.4): 2.8980398
• Log P: 2.8998876
• Molar Refractivity: 108.7459 cm^3
• Polarizability: 40.61868 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.38
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6