2-hydroxy-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzoic acid

• ChemBase ID: 346419
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC2N(CC1)CCN(C2)C)O
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H23N3O3/c1-17-4-6-19-7-5-18(11-13(19)10-17)9-12-2-3-15(20)14(8-12)16(21)22/h2-3,8,13,20H,4-7,9-11H2,1H3,(H,21,22)
• InChIKey: FBLQPEYJQITRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzoic acid
• Synonyms: 2-hydroxy-5-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.714096
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7659477
• LogD (pH = 7.4): -1.0886005
• Log P: -1.0982438
• Molar Refractivity: 85.6082 cm^3
• Polarizability: 32.955208 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -1.2
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 3