4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-{furo[3,2-c]pyridin-4-yl}piperidine

• ChemBase ID: 438895
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1n(cc(n1)CCCC)C1CCN(c2c3c(occ3)ccn2)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C18H23N5O/c1-2-3-4-14-13-23(21-20-14)15-6-10-22(11-7-15)18-16-8-12-24-17(16)5-9-19-18/h5,8-9,12-13,15H,2-4,6-7,10-11H2,1H3
• InChIKey: AYQCOUJGPRCCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-{furo[3,2-c]pyridin-4-yl}piperidine
• IUPAC Traditional name: 4-(4-butyl-1,2,3-triazol-1-yl)-1-{furo[3,2-c]pyridin-4-yl}piperidine
• Synonyms: 4-[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]furo[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.95014
• LogD (pH = 7.4): 3.1908796
• Log P: 3.1951082
• Molar Refractivity: 104.6861 cm^3
• Polarizability: 36.16271 Å^3
• Polar Surface Area: 59.98 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: 3.12
• LOG S: -4.23
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5