N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase ID: 744737
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: c12n(ncn1)cc(cn2)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cc1cnc2n(c1)ncn2)C
• InChI: InChI=1S/C23H30N6O/c1-17(2)10-18-5-7-19(8-6-18)13-28-9-3-4-21(15-28)27-22(30)11-20-12-24-23-25-16-26-29(23)14-20/h5-8,12,14,16-17,21H,3-4,9-11,13,15H2,1-2H3,(H,27,30)
• InChIKey: CENOSECSXOVXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.158071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.599304
• LogD (pH = 7.4): 2.3716273
• Log P: 3.1652944
• Molar Refractivity: 130.2661 cm^3
• Polarizability: 45.13164 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.28
• LOG S: -3.99
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 6