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

• ChemBase ID: 668303
• Molecular Formular: C20H25N5O4
• Molecular Mass: 399.4436
• Monoisotopic Mass: 399.19065431
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N5O4/c1-13(2)10-21-19(26)16-11-25(23-22-16)15-5-7-24(8-6-15)20(27)14-3-4-17-18(9-14)29-12-28-17/h3-4,9,11,13,15H,5-8,10,12H2,1-2H3,(H,21,26)
• InChIKey: GXCSEVPYWCZUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4558078
• LogD (pH = 7.4): 1.4557899
• Log P: 1.4558083
• Molar Refractivity: 116.8254 cm^3
• Polarizability: 39.925697 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.03
• LOG S: -5.05
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4