N,N-dimethyl-4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}piperidine-1-carboxamide

• ChemBase ID: 518857
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)C1CCN(C(=O)N(C)C)CC1)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C17H29N5O3/c1-18(2)17(25)21-6-4-13(5-7-21)15(23)22-11-10-20-9-8-19(3)16(24)14(20)12-22/h13-14H,4-12H2,1-3H3
• InChIKey: SLKKYGRSXSBINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}piperidine-1-carboxamide
• IUPAC Traditional name: N,N-dimethyl-4-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}piperidine-1-carboxamide
• Synonyms: N,N-dimethyl-4-[(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.724535
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8534632
• LogD (pH = 7.4): -1.7511394
• Log P: -1.7496657
• Molar Refractivity: 94.2535 cm^3
• Polarizability: 36.203747 Å^3
• Polar Surface Area: 67.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.38
• LOG S: -2.75
• Polar Surface Area: 67.41 Å^2
• Rotatable Bonds: 1