5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 768164
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C12(N3CCN(C(=O)c4cc5c(non5)cc4)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(c1ccc2c(c1)non2)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H26N4O2/c26-20(17-1-2-18-19(10-17)23-27-22-18)24-3-5-25(6-4-24)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2
• InChIKey: PBYQHJAURQOFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44248706
• LogD (pH = 7.4): 1.2721206
• Log P: 2.559787
• Molar Refractivity: 102.6735 cm^3
• Polarizability: 40.199265 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -4.18
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2