1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 667008
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C21H30N6O2/c1-15(2)12-22-21(29)20-14-27(25-24-20)19-8-10-26(11-9-19)13-17-4-6-18(7-5-17)23-16(3)28/h4-7,14-15,19H,8-13H2,1-3H3,(H,22,29)(H,23,28)
• InChIKey: MPQXVIRUVKETSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0952287
• LogD (pH = 7.4): 0.6674887
• Log P: 1.7136894
• Molar Refractivity: 125.5924 cm^3
• Polarizability: 42.718098 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.63
• LOG S: -4.68
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6