8-(3-chloro-4-propoxybenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 347378
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: C12CN(C(=O)c3cc(c(cc3)OCCC)Cl)CCN1CCNC2=O
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C17H22ClN3O3/c1-2-9-24-15-4-3-12(10-13(15)18)17(23)21-8-7-20-6-5-19-16(22)14(20)11-21/h3-4,10,14H,2,5-9,11H2,1H3,(H,19,22)
• InChIKey: YDIFNEJPCQUVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-chloro-4-propoxybenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(3-chloro-4-propoxybenzoyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(3-chloro-4-propoxybenzoyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.855833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3215909
• LogD (pH = 7.4): 1.378431
• Log P: 1.3792096
• Molar Refractivity: 92.1003 cm^3
• Polarizability: 35.47211 Å^3
• Polar Surface Area: 61.88 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: 2.49
• LOG S: -3.89
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4