N-(5-chloro-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)propanamide

• ChemBase ID: 826996
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: c1(C(=O)N2CC3N(CC2)CCN(C3)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C18H25ClN4O2/c1-3-17(24)20-16-10-13(19)4-5-15(16)18(25)23-9-8-22-7-6-21(2)11-14(22)12-23/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: NLGZMDOIOXNTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)propanamide
• IUPAC Traditional name: N-(5-chloro-2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)propanamide
• Synonyms: N-{5-chloro-2-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.082981184
• LogD (pH = 7.4): 1.6532006
• Log P: 2.2175353
• Molar Refractivity: 100.9949 cm^3
• Polarizability: 38.10303 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.78
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3