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

• ChemBase ID: 758235
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1nc(cn1CC1CCN(C(=O)c2occc2)CC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-2-3-5-15-13-21(19-18-15)12-14-7-9-20(10-8-14)17(22)16-6-4-11-23-16/h4,6,11,13-14H,2-3,5,7-10,12H2,1H3
• InChIKey: NZIXVQWMLRDOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.369991
• LogD (pH = 7.4): 2.3699956
• Log P: 2.3699956
• Molar Refractivity: 99.3405 cm^3
• Polarizability: 33.115173 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -2.87
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6