1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 825759
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nc2c(o1)cccc2)N1CCC(n2nnc(c2)C(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1nc2c(o1)cccc2)NC1CCCC1
• InChI: InChI=1S/C20H24N6O2/c27-19(21-14-5-1-2-6-14)17-13-26(24-23-17)15-9-11-25(12-10-15)20-22-16-7-3-4-8-18(16)28-20/h3-4,7-8,13-15H,1-2,5-6,9-12H2,(H,21,27)
• InChIKey: RXAXTZITIGTOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7838907
• LogD (pH = 7.4): 2.7838805
• Log P: 2.7838945
• Molar Refractivity: 115.4227 cm^3
• Polarizability: 40.217873 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.78
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4