2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 649948
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCC(C1)c1nc3c([nH]1)cccc3)cccc2
• InChI: InChI=1S/C21H21N5O/c1-14-19(26-12-5-4-10-18(26)22-14)21(27)25-11-6-7-15(13-25)20-23-16-8-2-3-9-17(16)24-20/h2-5,8-10,12,15H,6-7,11,13H2,1H3,(H,23,24)
• InChIKey: ZFWUVJHZAKRVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6790651
• LogD (pH = 7.4): 1.939695
• Log P: 1.9438457
• Molar Refractivity: 104.2706 cm^3
• Polarizability: 40.283585 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -5.11
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2