2-(5-fluoro-2-methoxyphenyl)-2-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}acetic acid

• ChemBase ID: 445920
• Molecular Formular: C19H26FN3O4
• Molecular Mass: 379.4258432
• Monoisotopic Mass: 379.19073455
• SMILES: c1(C(N2CCN(CC(=O)N3CCCC3)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)CC(=O)N1CCCC1)C(=O)O)F
• InChI: InChI=1S/C19H26FN3O4/c1-27-16-5-4-14(20)12-15(16)18(19(25)26)23-10-8-21(9-11-23)13-17(24)22-6-2-3-7-22/h4-5,12,18H,2-3,6-11,13H2,1H3,(H,25,26)
• InChIKey: XNCMMMWWELTAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methoxyphenyl)-2-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: (5-fluoro-2-methoxyphenyl)({4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl})acetic acid
• Synonyms: (5-fluoro-2-methoxyphenyl)[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.5341526
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6973362
• LogD (pH = 7.4): -2.050536
• Log P: -1.6942223
• Molar Refractivity: 98.4015 cm^3
• Polarizability: 37.991005 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -4.63
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6