N-(furan-2-ylmethyl)-3-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase ID: 522023
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: n1nc(cn1CC1CN(C(=O)NCc2occc2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H23N5O3/c22-7-5-14-12-21(19-18-14)11-13-3-1-6-20(10-13)16(23)17-9-15-4-2-8-24-15/h2,4,8,12-13,22H,1,3,5-7,9-11H2,(H,17,23)
• InChIKey: YYOJXTXJMKIQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-{[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• Synonyms: N-(2-furylmethyl)-3-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2979355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0020689578
• LogD (pH = 7.4): 0.002073024
• Log P: 0.0020731254
• Molar Refractivity: 99.3299 cm^3
• Polarizability: 33.369537 Å^3
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.63
• LOG S: -2.4
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 6