1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase ID: 834419
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-2-3-16-12-23(21-20-16)11-14-6-8-22(9-7-14)19(24)15-4-5-17-18(10-15)26-13-25-17/h4-5,10,12,14H,2-3,6-9,11,13H2,1H3
• InChIKey: ZGTIHCWZLNCSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.488409
• LogD (pH = 7.4): 2.4884138
• Log P: 2.4884138
• Molar Refractivity: 108.1155 cm^3
• Polarizability: 36.872593 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -3.25
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5