8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 841256
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1c(cc(c(c1)OC)O)Cl)C
• Canonical SMILES: COc1cc(CN2CCN3C(C2)C(=O)N(CC3)C)c(cc1O)Cl
• InChI: InChI=1S/C16H22ClN3O3/c1-18-3-5-20-6-4-19(10-13(20)16(18)22)9-11-7-15(23-2)14(21)8-12(11)17/h7-8,13,21H,3-6,9-10H2,1-2H3
• InChIKey: YCPDHAXOZYOREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(2-chloro-4-hydroxy-5-methoxybenzyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.175885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.87081605
• LogD (pH = 7.4): 0.7345429
• Log P: 0.9290269
• Molar Refractivity: 89.3762 cm^3
• Polarizability: 34.731197 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -3.83
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 3