1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 372597
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Cc1cnc2n(c1)ncn2)C
• InChI: InChI=1S/C22H25N5O3/c1-15(2)30-19-7-3-5-17(10-19)21(29)18-6-4-8-26(13-18)20(28)9-16-11-23-22-24-14-25-27(22)12-16/h3,5,7,10-12,14-15,18H,4,6,8-9,13H2,1-2H3
• InChIKey: FPQNQNPQJXGAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• Synonyms: (3-isopropoxyphenyl)[1-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 124.2037 cm^3
• Polarizability: 42.595737 Å^3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.246813
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0896783
• LogD (pH = 7.4): 2.0896792
• Log P: 2.0896792

供应商提供(Chembridge)

• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: 3.37
• LOG S: -3.31