1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 464264
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H25N5O3/c1-13(2)21-19(26)16-12-25(23-22-16)15-7-9-24(10-8-15)20(27)18-11-14-5-3-4-6-17(14)28-18/h3-6,12-13,15,18H,7-11H2,1-2H3,(H,21,26)
• InChIKey: BBEWTAJOGMMQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2762282
• LogD (pH = 7.4): 1.2762146
• Log P: 1.2762285
• Molar Refractivity: 114.8282 cm^3
• Polarizability: 39.423664 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -4.29
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 3