2-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methoxyphenyl)acetic acid

• ChemBase ID: 410475
• Molecular Formular: C15H19FN2O4
• Molecular Mass: 310.3207632
• Monoisotopic Mass: 310.13288532
• SMILES: c1(C(N2CCN(C(=O)C)CC2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H19FN2O4/c1-10(19)17-5-7-18(8-6-17)14(15(20)21)12-4-3-11(16)9-13(12)22-2/h3-4,9,14H,5-8H2,1-2H3,(H,20,21)
• InChIKey: ZBOHRYDVPVBVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: (4-acetylpiperazin-1-yl)(4-fluoro-2-methoxyphenyl)acetic acid
• Synonyms: (4-acetylpiperazin-1-yl)(4-fluoro-2-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1987714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7817045
• LogD (pH = 7.4): -2.4918003
• Log P: -1.7453309
• Molar Refractivity: 77.4315 cm^3
• Polarizability: 29.864927 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -4.69
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4