2-methyl-8-(piperidine-1-sulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 848409
• Molecular Formular: C13H24N4O3S
• Molecular Mass: 316.41966
• Monoisotopic Mass: 316.15691165
• SMILES: S(=O)(=O)(N1CC2C(=O)N(CCN2CC1)C)N1CCCCC1
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H24N4O3S/c1-14-7-8-15-9-10-17(11-12(15)13(14)18)21(19,20)16-5-3-2-4-6-16/h12H,2-11H2,1H3
• InChIKey: FPCURLPFOQMFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-(piperidine-1-sulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 2-methyl-8-(piperidine-1-sulfonyl)-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 2-methyl-8-(piperidin-1-ylsulfonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.296076
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2607719
• LogD (pH = 7.4): -1.2405537
• Log P: -1.2402898
• Molar Refractivity: 80.097 cm^3
• Polarizability: 32.124763 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -2.67
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 0