2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 511526
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2c(onc2C)C)CCC1
• Canonical SMILES: Cc1noc(c1CN1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H22N4O/c1-12-15(13(2)23-21-12)11-22-9-5-6-14(10-22)18-19-16-7-3-4-8-17(16)20-18/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: BVCDZVOQFSBUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.282007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.839653
• LogD (pH = 7.4): 1.0595263
• Log P: 2.445052
• Molar Refractivity: 90.7773 cm^3
• Polarizability: 35.517216 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.66
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3