N,N-diethyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 444462
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2c(OCC=C)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C22H31N5O2/c1-4-14-29-21-12-8-7-10-18(21)15-25-13-9-11-19(16-25)27-17-20(23-24-27)22(28)26(5-2)6-3/h4,7-8,10,12,17,19H,1,5-6,9,11,13-16H2,2-3H3
• InChIKey: GIQBADQNIHQCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[2-(allyloxy)benzyl]-3-piperidinyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.89430016
• LogD (pH = 7.4): 2.631589
• Log P: 3.1999495
• Molar Refractivity: 126.7842 cm^3
• Polarizability: 43.78622 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.8
• LOG S: -3.01
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7