3-[4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenyl]prop-2-yn-1-ol

• ChemBase ID: 670465
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: N12C(CN(Cc3ccc(C#CCO)cc3)CC1)CN(CC2)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C18H25N3O/c1-19-8-10-21-11-9-20(15-18(21)14-19)13-17-6-4-16(5-7-17)3-2-12-22/h4-7,18,22H,8-15H2,1H3
• InChIKey: RITVIPKADGXOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenyl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenyl]prop-2-yn-1-ol
• Synonyms: 3-{4-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]phenyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6886187
• LogD (pH = 7.4): -0.2602535
• Log P: 1.375143
• Molar Refractivity: 88.8189 cm^3
• Polarizability: 35.074516 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -1.62
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4