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

• ChemBase ID: 448067
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2nc(oc2)C)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-18-14(11-22-12)10-21-8-4-5-13(9-21)17-19-15-6-2-3-7-16(15)20-17/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: YTSDTVYUHWXMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.281877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48228765
• LogD (pH = 7.4): 1.4229733
• Log P: 1.8960031
• Molar Refractivity: 84.222 cm^3
• Polarizability: 33.75152 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: 1.59
• LOG S: -1.71
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3