N-(2H-1,3-benzodioxol-5-yl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 620925
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N6O3/c27-20(22-14-4-5-18-19(11-14)29-13-28-18)25-9-6-15(7-10-25)26-12-17(23-24-26)16-3-1-2-8-21-16/h1-5,8,11-12,15H,6-7,9-10,13H2,(H,22,27)
• InChIKey: URMYDJGTKFMDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-(4-pyridin-2-yl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0061097
• LogD (pH = 7.4): 2.0061162
• Log P: 2.0061166
• Molar Refractivity: 116.1747 cm^3
• Polarizability: 41.046055 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.67
• LOG S: -2.64
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3