1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazine

• ChemBase ID: 321203
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(n(cnc1)C)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cn1cncc1CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4/c1-20-14-19-12-18(20)13-21-6-8-22(9-7-21)17-10-15-4-2-3-5-16(15)11-17/h2-5,12,14,17H,6-11,13H2,1H3
• InChIKey: SJVZNDNQQWLGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-methylimidazol-4-yl)methyl]piperazine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3390514
• LogD (pH = 7.4): 0.6892985
• Log P: 1.8997592
• Molar Refractivity: 90.7272 cm^3
• Polarizability: 34.684532 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.76
• LOG S: -1.0
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3