1-(2H-1,3-benzodioxol-5-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

• ChemBase ID: 559994
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(n(cnn1)CCC)CNC1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25N5O2/c1-2-7-23-12-20-21-18(23)11-19-14-5-8-22(9-6-14)15-3-4-16-17(10-15)25-13-24-16/h3-4,10,12,14,19H,2,5-9,11,13H2,1H3
• InChIKey: FHUITHGXVQJCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0510387
• LogD (pH = 7.4): 0.65495944
• Log P: 1.1700057
• Molar Refractivity: 97.6898 cm^3
• Polarizability: 36.75897 Å^3
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -1.51
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 6