2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 560331
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N5O2/c1-10-17-14(20-23-10)11-6-8-21(9-7-11)16(22)15-18-12-4-2-3-5-13(12)19-15/h2-5,11H,6-9H2,1H3,(H,18,19)
• InChIKey: RRROMHRAOLSLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.787693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7010331
• LogD (pH = 7.4): 1.6864694
• Log P: 1.7014041
• Molar Refractivity: 84.7949 cm^3
• Polarizability: 32.44648 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.13
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2