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

• ChemBase ID: 828954
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(noc1C1CCN(CC1)C(C)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: CC(N1CCC(CC1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C17H21N5O/c1-11(2)22-7-5-12(6-8-22)17-20-16(21-23-17)13-3-4-14-15(9-13)19-10-18-14/h3-4,9-12H,5-8H2,1-2H3,(H,18,19)
• InChIKey: NKNNPIPCANARTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[1-(propan-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[5-(1-isopropylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• Synonyms: 5-[5-(1-isopropyl-4-piperidinyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.51554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6068467
• LogD (pH = 7.4): 1.3426405
• Log P: 2.8380642
• Molar Refractivity: 100.3301 cm^3
• Polarizability: 35.493397 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -2.95