2-[1-(propan-2-yl)piperidin-4-yl]-1-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethan-1-one

• ChemBase ID: 516087
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(c2n(ccc2)CC1)c1cnccc1)C(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CCn2c(C1c1cccnc1)ccc2)C
• InChI: InChI=1S/C22H30N4O/c1-17(2)24-11-7-18(8-12-24)15-21(27)26-14-13-25-10-4-6-20(25)22(26)19-5-3-9-23-16-19/h3-6,9-10,16-18,22H,7-8,11-15H2,1-2H3
• InChIKey: DYGCQSOXCFFRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)piperidin-4-yl]-1-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethan-1-one
• IUPAC Traditional name: 2-(1-isopropylpiperidin-4-yl)-1-[1-(pyridin-3-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
• Synonyms: 2-[(1-isopropyl-4-piperidinyl)acetyl]-1-(3-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1887999
• LogD (pH = 7.4): 0.28330836
• Log P: 2.2087514
• Molar Refractivity: 108.0306 cm^3
• Polarizability: 41.94521 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -3.16
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4