1-[4-(adamantan-1-yl)piperazin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 735503
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: C12(N3CCN(C(=O)CCCn4nccc4)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCCn1cccn1
• InChI: InChI=1S/C21H32N4O/c26-20(3-1-5-25-6-2-4-22-25)23-7-9-24(10-8-23)21-14-17-11-18(15-21)13-19(12-17)16-21/h2,4,6,17-19H,1,3,5,7-16H2
• InChIKey: UMMMYGMGYZJFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(adamantan-1-yl)piperazin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(adamantan-1-yl)piperazin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• Synonyms: 1-(1-adamantyl)-4-[4-(1H-pyrazol-1-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1890724
• LogD (pH = 7.4): 0.42904386
• Log P: 1.9836986
• Molar Refractivity: 113.7829 cm^3
• Polarizability: 40.10368 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.34
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5