1-(adamantan-1-yl)-4-(1H-imidazol-2-ylmethyl)piperazine

• ChemBase ID: 836427
• Molecular Formular: C18H28N4
• Molecular Mass: 300.44172
• Monoisotopic Mass: 300.23139692
• SMILES: C12(N3CCN(Cc4ncc[nH]4)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: c1c[nH]c(n1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H28N4/c1-2-20-17(19-1)13-21-3-5-22(6-4-21)18-10-14-7-15(11-18)9-16(8-14)12-18/h1-2,14-16H,3-13H2,(H,19,20)
• InChIKey: CFJMSIXAYNOKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-(1H-imidazol-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-(1H-imidazol-2-ylmethyl)piperazine
• Synonyms: 1-(1-adamantyl)-4-(1H-imidazol-2-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.619089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1360965
• LogD (pH = 7.4): -0.5628296
• Log P: 1.807865
• Molar Refractivity: 88.5494 cm^3
• Polarizability: 34.908882 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -2.24
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3