2-methyl-6-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenol

• ChemBase ID: 457190
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N12C(CN(Cc3c(c(ccc3)C)O)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cccc(c1O)C
• InChI: InChI=1S/C16H25N3O/c1-13-4-3-5-14(16(13)20)10-18-7-9-19-8-6-17(2)11-15(19)12-18/h3-5,15,20H,6-12H2,1-2H3
• InChIKey: VFVQCKZBBDQOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenol
• IUPAC Traditional name: 2-methyl-6-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenol
• Synonyms: 2-methyl-6-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.547664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1402612
• LogD (pH = 7.4): -0.11021624
• Log P: 1.1926192
• Molar Refractivity: 83.3932 cm^3
• Polarizability: 32.405003 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -1.65
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 2