5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(cyclohexylmethyl)piperidin-2-one

• ChemBase ID: 699902
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1c(C2CN(C(=O)CC2)CC2CCCCC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CCC(CN1CC1CCCCC1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H25N5O2/c27-19-9-7-16(12-26(19)11-14-4-2-1-3-5-14)21-24-20(25-28-21)15-6-8-17-18(10-15)23-13-22-17/h6,8,10,13-14,16H,1-5,7,9,11-12H2,(H,22,23)
• InChIKey: DPDHBUICPXABHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(cyclohexylmethyl)piperidin-2-one
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(cyclohexylmethyl)piperidin-2-one
• Synonyms: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(cyclohexylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1021712
• LogD (pH = 7.4): 3.3522017
• Log P: 3.356956
• Molar Refractivity: 116.3792 cm^3
• Polarizability: 41.88242 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -5.08
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4