1-(furan-2-ylmethyl)-4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase ID: 507439
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1c(n[nH]c1C1CCN(Cc2occc2)CC1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-2-15(23-9-1)12-21-7-3-13(4-8-21)16-18-17(20-19-16)14-5-10-22-11-6-14/h1-2,9,13-14H,3-8,10-12H2,(H,18,19,20)
• InChIKey: MCCMHANSJZXGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2-furylmethyl)-4-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.957498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7970934
• LogD (pH = 7.4): 0.992833
• Log P: 1.7571441
• Molar Refractivity: 89.4651 cm^3
• Polarizability: 33.584614 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -1.24
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4