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

• ChemBase ID: 622707
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: C12(N3CCN(C(=O)CCCn4cncc4)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCCn1cncc1
• InChI: InChI=1S/C21H32N4O/c26-20(2-1-4-23-5-3-22-16-23)24-6-8-25(9-7-24)21-13-17-10-18(14-21)12-19(11-17)15-21/h3,5,16-19H,1-2,4,6-15H2
• InChIKey: URWZFWSFGSYILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -2.0444546
• LogD (pH = 7.4): 0.03769328
• Log P: 1.6610446
• Molar Refractivity: 102.731 cm^3
• Polarizability: 40.109585 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.6
• LOG S: -4.02
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3