2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-N-(propan-2-yl)aniline

• ChemBase ID: 623210
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: C(=O)(N1CC2N(CC1)CCN(C2)C)c1c(NC(C)C)cccc1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1ccccc1NC(C)C
• InChI: InChI=1S/C18H28N4O/c1-14(2)19-17-7-5-4-6-16(17)18(23)22-11-10-21-9-8-20(3)12-15(21)13-22/h4-7,14-15,19H,8-13H2,1-3H3
• InChIKey: JBNABHSKRGJPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-N-(propan-2-yl)aniline
• IUPAC Traditional name: N-isopropyl-2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}aniline
• Synonyms: N-isopropyl-2-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.929527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41785213
• LogD (pH = 7.4): 1.327672
• Log P: 1.9214056
• Molar Refractivity: 96.0614 cm^3
• Polarizability: 36.154926 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.47
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3