1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 727991
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)c1nccnc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1nccnc1)NCc1ccccn1
• InChI: InChI=1S/C22H28N6O2/c29-21(26-14-18-5-1-2-8-24-18)17-4-3-11-28(16-17)19-6-12-27(13-7-19)22(30)20-15-23-9-10-25-20/h1-2,5,8-10,15,17,19H,3-4,6-7,11-14,16H2,(H,26,29)
• InChIKey: REEYTYWEOIBRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(pyrazin-2-ylcarbonyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079505
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.881449
• LogD (pH = 7.4): -2.4929423
• Log P: -0.517426
• Molar Refractivity: 112.5754 cm^3
• Polarizability: 43.459885 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.96
• LOG S: -1.37
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5