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

• ChemBase ID: 478911
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: n1n(cc(n1)CCC)C1CCN(C2CCN(Cc3occc3)CC2)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H31N5O/c1-2-4-17-15-25(22-21-17)19-8-12-24(13-9-19)18-6-10-23(11-7-18)16-20-5-3-14-26-20/h3,5,14-15,18-19H,2,4,6-13,16H2,1H3
• InChIKey: JFMNQIPRQSINTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-(4-propyl-1,2,3-triazol-1-yl)piperidine
• Synonyms: 1'-(2-furylmethyl)-4-(4-propyl-1H-1,2,3-triazol-1-yl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.439925
• LogD (pH = 7.4): -0.25878748
• Log P: 2.1350367
• Molar Refractivity: 115.0435 cm^3
• Polarizability: 39.934654 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -2.18
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7