1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 322858
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(Cn2nnc(c2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C21H28N6O/c1-15(2)10-18-13-26(24-23-18)12-17-7-5-9-25(11-17)21(28)19-14-27-16(3)6-4-8-20(27)22-19/h4,6,8,13-15,17H,5,7,9-12H2,1-3H3
• InChIKey: HZMFMDQEOWHNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 2-({3-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-5-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5604746
• LogD (pH = 7.4): 2.5654082
• Log P: 2.5654714
• Molar Refractivity: 121.4545 cm^3
• Polarizability: 41.033146 Å^3
• Polar Surface Area: 68.32 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: 2.2
• LOG S: -3.85
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 9