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

• ChemBase ID: 521103
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H22N4O/c1-12-5-3-7-16-17(12)20-18(19-16)14-6-4-8-22(10-14)11-15-9-13(2)21-23-15/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: OAQNOZUOTLJFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.75996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4984332
• LogD (pH = 7.4): 1.5941736
• Log P: 2.678913
• Molar Refractivity: 90.5463 cm^3
• Polarizability: 35.51778 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: 2.42
• LOG S: -2.52
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3