N-[(3-methoxyphenyl)methyl]-3-[1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidin-3-yl]propanamide

• ChemBase ID: 510978
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C23H28N6O3/c1-32-20-6-2-4-18(10-20)12-24-21(30)8-7-17-5-3-9-28(14-17)22(31)11-19-13-25-23-26-16-27-29(23)15-19/h2,4,6,10,13,15-17H,3,5,7-9,11-12,14H2,1H3,(H,24,30)
• InChIKey: HYOXYPADBMRLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2584791
• LogD (pH = 7.4): 1.2584802
• Log P: 1.2584802
• Molar Refractivity: 131.8038 cm^3
• Polarizability: 45.597065 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.17
• LOG S: -3.89
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 7