2-(5-fluoro-2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]acetic acid

• ChemBase ID: 497304
• Molecular Formular: C22H27FN2O4
• Molecular Mass: 402.4591832
• Monoisotopic Mass: 402.19548557
• SMILES: N1(C(c2c(ccc(c2)F)OC)C(=O)O)CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)C(c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C22H27FN2O4/c1-22(2)14-24(10-11-25(22)16-6-5-7-17(13-16)28-3)20(21(26)27)18-12-15(23)8-9-19(18)29-4/h5-9,12-13,20H,10-11,14H2,1-4H3,(H,26,27)
• InChIKey: ATKLYPQGXSEQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]acetic acid
• IUPAC Traditional name: (5-fluoro-2-methoxyphenyl)[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]acetic acid
• Synonyms: (5-fluoro-2-methoxyphenyl)[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3152814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1523868
• LogD (pH = 7.4): 1.0805079
• Log P: 1.1530409
• Molar Refractivity: 109.179 cm^3
• Polarizability: 41.815372 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -5.94
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6