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

• ChemBase ID: 559106
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: c1(n(ccn1)CC)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCn1ccnc1CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4/c1-2-22-8-7-20-19(22)15-21-9-11-23(12-10-21)18-13-16-5-3-4-6-17(16)14-18/h3-8,18H,2,9-15H2,1H3
• InChIKey: QKWBGMQXTIXPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8605398
• LogD (pH = 7.4): 1.2697401
• Log P: 2.4097326
• Molar Refractivity: 94.9253 cm^3
• Polarizability: 36.530525 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -2.67
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4