1-{2-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 502565
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nnn(c1)CCN1CC(C(=O)N)CCC1)c1nc2c(cc1)cccc2
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1nnc(c1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H22N6O/c20-19(26)15-5-3-9-24(12-15)10-11-25-13-18(22-23-25)17-8-7-14-4-1-2-6-16(14)21-17/h1-2,4,6-8,13,15H,3,5,9-12H2,(H2,20,26)
• InChIKey: GLTWGWKRBMIEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[4-(quinolin-2-yl)-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-[2-(4-quinolin-2-yl-1H-1,2,3-triazol-1-yl)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.299305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1977537
• LogD (pH = 7.4): 0.36080843
• Log P: 2.0375307
• Molar Refractivity: 109.7011 cm^3
• Polarizability: 40.51982 Å^3
• Polar Surface Area: 89.93 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: 0.79
• LOG S: -2.43
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5