1-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-4-(propan-2-yl)piperazine

• ChemBase ID: 528200
• Molecular Formular: C16H26N6
• Molecular Mass: 302.41784
• Monoisotopic Mass: 302.22189486
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCn1ccnc1c1nccn1C)C
• InChI: InChI=1S/C16H26N6/c1-14(2)21-11-8-20(9-12-21)10-13-22-7-5-18-16(22)15-17-4-6-19(15)3/h4-7,14H,8-13H2,1-3H3
• InChIKey: PRKOHORRAMFPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-isopropyl-4-{2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]ethyl}piperazine
• Synonyms: 1-[2-(4-isopropylpiperazin-1-yl)ethyl]-1'-methyl-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9771787
• LogD (pH = 7.4): -0.18299223
• Log P: 1.2251201
• Molar Refractivity: 110.0646 cm^3
• Polarizability: 34.12944 Å^3
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -1.29
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 5