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

• ChemBase ID: 711855
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c1(nnn(c1)CCC1N(Cc2ccc(NC(=O)C)cc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C22H32N6O2/c1-16(2)23-22(30)21-15-28(26-25-21)13-11-20-6-4-5-12-27(20)14-18-7-9-19(10-8-18)24-17(3)29/h7-10,15-16,20H,4-6,11-14H2,1-3H3,(H,23,30)(H,24,29)
• InChIKey: NMGICIJJTSZIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.849557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.018977
• LogD (pH = 7.4): 0.552027
• Log P: 2.2047007
• Molar Refractivity: 130.2612 cm^3
• Polarizability: 44.556507 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.16
• LOG S: -4.28
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7