1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase ID: 313462
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(Cc3ncccc3)CC1)non2
• Canonical SMILES: C1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H24N8O/c1-4-8-26(9-5-1)18-19(22-17-16(21-18)23-28-24-17)27-12-10-25(11-13-27)14-15-6-2-3-7-20-15/h2-3,6-7H,1,4-5,8-14H2
• InChIKey: CCWBMIRHAZUIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-2-ylmethyl)piperazine
• Synonyms: 5-(1-piperidinyl)-6-[4-(2-pyridinylmethyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.4578682
• LogD (pH = 7.4): 2.2026286
• Log P: 2.2286937
• Molar Refractivity: 110.5764 cm^3
• Polarizability: 39.34824 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.39
• LOG S: -2.12
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 4