2-methyl-5-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 480170
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1c(noc1Cc1cc2nc([nH]c2cc1)C)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H23N5O/c1-12-19-15-4-3-14(9-16(15)20-12)11-18-21-17(22-24-18)10-13-5-7-23(2)8-6-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: KYQMVLSKWXWRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,3-benzodiazole
• Synonyms: 2-methyl-5-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4019688
• LogD (pH = 7.4): 0.97685605
• Log P: 2.4699383
• Molar Refractivity: 94.1137 cm^3
• Polarizability: 36.474724 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -2.08
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4