5-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 692512
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(noc1C1CCN(C(=O)C2CCCC2)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C1CCCC1
• InChI: InChI=1S/C20H23N5O2/c26-20(14-3-1-2-4-14)25-9-7-13(8-10-25)19-23-18(24-27-19)15-5-6-16-17(11-15)22-12-21-16/h5-6,11-14H,1-4,7-10H2,(H,21,22)
• InChIKey: IKKDKGKXPXUIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.69175
• LogD (pH = 7.4): 2.9417837
• Log P: 2.9465382
• Molar Refractivity: 112.0351 cm^3
• Polarizability: 40.04071 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -4.37
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3