2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase ID: 538199
• Molecular Formular: C18H18FN5O3
• Molecular Mass: 371.3656232
• Monoisotopic Mass: 371.13936768
• SMILES: c1(C(N2CCN(c3c(C#N)nccn3)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)c1nccnc1C#N)C(=O)O)F
• InChI: InChI=1S/C18H18FN5O3/c1-27-15-3-2-12(19)10-13(15)16(18(25)26)23-6-8-24(9-7-23)17-14(11-20)21-4-5-22-17/h2-5,10,16H,6-9H2,1H3,(H,25,26)
• InChIKey: AHPDDPGFWXOUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1667752
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.7165664
• LogD (pH = 7.4): -1.7267655
• Log P: -0.18047862
• Molar Refractivity: 95.0081 cm^3
• Polarizability: 35.75294 Å^3
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.04
• LOG S: -3.36
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 5