1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 401274
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N5O4/c1-12(2)20-18(25)15-10-24(22-21-15)14-5-7-23(8-6-14)19(26)13-3-4-16-17(9-13)28-11-27-16/h3-4,9-10,12,14H,5-8,11H2,1-2H3,(H,20,25)
• InChIKey: MBSSZRCLOPJQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9848876
• LogD (pH = 7.4): 0.9848742
• Log P: 0.9848881
• Molar Refractivity: 112.2486 cm^3
• Polarizability: 38.096645 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.41
• LOG S: -4.64
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 3