2-(3-chloro-5-methoxybenzoyl)-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase ID: 442214
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)CC2N(CC1)CCN(C2)C
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C16H22ClN3O2/c1-18-3-4-19-5-6-20(11-14(19)10-18)16(21)12-7-13(17)9-15(8-12)22-2/h7-9,14H,3-6,10-11H2,1-2H3
• InChIKey: FEFDVIQVJOPGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-5-methoxybenzoyl)-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC Traditional name: 2-(3-chloro-5-methoxybenzoyl)-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• Synonyms: 2-(3-chloro-5-methoxybenzoyl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8404555
• LogD (pH = 7.4): 0.8982527
• Log P: 1.4716179
• Molar Refractivity: 87.9682 cm^3
• Polarizability: 33.89171 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.6
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2