[1-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 849133
• Molecular Formular: C19H22ClN5O
• Molecular Mass: 371.86388
• Monoisotopic Mass: 371.15128803
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2oc(c3c(Cl)cccc3)cc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN5O/c20-18-4-2-1-3-17(18)19-6-5-16(26-19)13-24-9-7-15(8-10-24)25-12-14(11-21)22-23-25/h1-6,12,15H,7-11,13,21H2
• InChIKey: QSALQHMSZBJKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: 1-[1-(1-{[5-(2-chlorophenyl)-2-furyl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1967318
• LogD (pH = 7.4): 0.22617653
• Log P: 2.2102673
• Molar Refractivity: 113.5427 cm^3
• Polarizability: 40.67391 Å^3
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -2.62
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 5