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

• ChemBase ID: 542655
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cocc2)CC1)CC(C)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCN(CC1)C(=O)c1cocc1)C
• InChI: InChI=1S/C17H24N4O2/c1-13(2)9-16-11-21(19-18-16)10-14-3-6-20(7-4-14)17(22)15-5-8-23-12-15/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3
• InChIKey: RMKZOFJESRIINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2924404
• LogD (pH = 7.4): 2.292445
• Log P: 2.292445
• Molar Refractivity: 99.4106 cm^3
• Polarizability: 33.11171 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -2.76
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5