1-methyl-4-(2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyridine-4-carbonyl)piperazine

• ChemBase ID: 608360
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C19H30N6O/c1-21-5-9-24(10-6-21)19(26)16-3-4-20-18(13-16)25-12-11-23-8-7-22(2)14-17(23)15-25/h3-4,13,17H,5-12,14-15H2,1-2H3
• InChIKey: ZRTRURGBNVTYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyridine-4-carbonyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyridine-4-carbonyl)piperazine
• Synonyms: 2-methyl-8-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}octahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.3583748
• LogD (pH = 7.4): -0.36723882
• Log P: 0.35719302
• Molar Refractivity: 105.3355 cm^3
• Polarizability: 39.73627 Å^3
• Polar Surface Area: 46.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -2.87
• Polar Surface Area: 46.16 Å^2
• Rotatable Bonds: 2