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

• ChemBase ID: 636915
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccnc1)NCc1ccccn1
• InChI: InChI=1S/C21H28N6O/c28-21(25-14-18-5-1-2-8-23-18)17-4-3-11-27(16-17)19-6-12-26(13-7-19)20-15-22-9-10-24-20/h1-2,5,8-10,15,17,19H,3-4,6-7,11-14,16H2,(H,25,28)
• InChIKey: OKUGOFKKJPWDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.882386
• LogD (pH = 7.4): -1.5420072
• Log P: 0.5012326
• Molar Refractivity: 108.8177 cm^3
• Polarizability: 41.745262 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -1.04
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5