2-methoxy-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrazine

• ChemBase ID: 832658
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2c(nccn2)OC)CC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H24N6O/c1-24-17-16(18-8-9-19-17)22-11-6-13(7-12-22)15-21-20-14-5-3-2-4-10-23(14)15/h8-9,13H,2-7,10-12H2,1H3
• InChIKey: ZUDOYPSNYWJLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrazine
• IUPAC Traditional name: 2-methoxy-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrazine
• Synonyms: 3-[1-(3-methoxy-2-pyrazinyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4518517
• LogD (pH = 7.4): 1.4538889
• Log P: 1.4539149
• Molar Refractivity: 94.1056 cm^3
• Polarizability: 34.47394 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -3.58
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 3