2-(2-methoxyphenoxy)-2-methyl-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propan-1-one

• ChemBase ID: 454107
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)CC2N(CC1)CCN(C2)C
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCN2C(C1)CN(CC2)C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,25-17-8-6-5-7-16(17)24-4)18(23)22-12-11-21-10-9-20(3)13-15(21)14-22/h5-8,15H,9-14H2,1-4H3
• InChIKey: MUFJIHHCBQLOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-2-methyl-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propan-1-one
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-2-methyl-1-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propan-1-one
• Synonyms: 2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8075964
• LogD (pH = 7.4): 0.9366983
• Log P: 1.5318325
• Molar Refractivity: 97.6622 cm^3
• Polarizability: 38.4269 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -3.75
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4