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

• ChemBase ID: 759150
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1cnn(CC(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)c1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cn1cncn1)C
• InChI: InChI=1S/C20H29N5O/c1-16(2)10-17-5-7-18(8-6-17)11-24-9-3-4-19(12-24)23-20(26)13-25-15-21-14-22-25/h5-8,14-16,19H,3-4,9-13H2,1-2H3,(H,23,26)
• InChIKey: HRVVFQVXEUFBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01758323
• LogD (pH = 7.4): 1.7523264
• Log P: 2.5075629
• Molar Refractivity: 115.5737 cm^3
• Polarizability: 39.871136 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -3.13
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6