1-[(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 823214
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C(=O)c2noc(c2)CN2CCC(CC2)O)C(c2n(ccc2)CC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H24N4O3/c1-13-17-3-2-6-21(17)9-10-22(13)18(24)16-11-15(25-19-16)12-20-7-4-14(23)5-8-20/h2-3,6,11,13-14,23H,4-5,7-10,12H2,1H3
• InChIKey: CNPXTOZKVRBUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(3-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• Synonyms: 1-({3-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9891741
• LogD (pH = 7.4): 0.28228706
• Log P: 0.39417595
• Molar Refractivity: 94.7397 cm^3
• Polarizability: 35.590736 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.95
• LOG S: -2.21
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 3