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

• ChemBase ID: 398207
• Molecular Formular: C15H28N4
• Molecular Mass: 264.40962
• Monoisotopic Mass: 264.23139692
• SMILES: n1nc(cn1CC1CN(CCC1)CCCC)CCC
• Canonical SMILES: CCCCN1CCCC(C1)Cn1nnc(c1)CCC
• InChI: InChI=1S/C15H28N4/c1-3-5-9-18-10-6-8-14(11-18)12-19-13-15(7-4-2)16-17-19/h13-14H,3-12H2,1-2H3
• InChIKey: KPJDIXADNBWCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 1-butyl-3-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine
• Synonyms: 1-butyl-3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3048425
• LogD (pH = 7.4): 0.6503558
• Log P: 3.1495674
• Molar Refractivity: 91.1817 cm^3
• Polarizability: 30.841936 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.49
• LOG S: -3.1
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 9