4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase ID: 505241
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(Cn2nnc(c2)CCCC)CC1
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C20H26N6O/c1-2-3-6-17-14-26(23-22-17)13-16-8-11-24(12-9-16)20(27)18-15-25-10-5-4-7-19(25)21-18/h4-5,7,10,14-16H,2-3,6,8-9,11-13H2,1H3
• InChIKey: APKDTWLUPLKIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC Traditional name: 4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidine
• Synonyms: 2-({4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4774094
• LogD (pH = 7.4): 2.481846
• Log P: 2.481903
• Molar Refractivity: 116.456 cm^3
• Polarizability: 39.192135 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.44
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 6