2-[4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenoxy]acetic acid

• ChemBase ID: 417303
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N12C(CN(Cc3ccc(OCC(=O)O)cc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C17H25N3O3/c1-18-6-8-20-9-7-19(12-15(20)11-18)10-14-2-4-16(5-3-14)23-13-17(21)22/h2-5,15H,6-13H2,1H3,(H,21,22)
• InChIKey: BHTXRWJKDPQNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenoxyacetic acid
• Synonyms: {4-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1123044
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.594217
• LogD (pH = 7.4): -1.7821229
• Log P: -1.7838552
• Molar Refractivity: 88.9189 cm^3
• Polarizability: 34.892212 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.41
• LOG S: -3.25
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5