N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 424298
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n1cnn(c1)CCCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCCn1cncn1)C
• InChI: InChI=1S/C22H33N5O/c1-18(2)13-19-7-9-20(10-8-19)14-26-11-3-5-21(15-26)25-22(28)6-4-12-27-17-23-16-24-27/h7-10,16-18,21H,3-6,11-15H2,1-2H3,(H,25,28)
• InChIKey: RSYWVWZZYUBKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.437155
• LogD (pH = 7.4): 2.2109077
• Log P: 3.033237
• Molar Refractivity: 125.0281 cm^3
• Polarizability: 43.55651 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -3.81
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8