ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 698134
• Molecular Formular: C21H39N5
• Molecular Mass: 361.56786
• Monoisotopic Mass: 361.32054627
• SMILES: c1(n(cnc1)C(C)C)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1cncn1C(C)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H39N5/c1-5-24(16-21-14-22-17-26(21)18(2)3)15-19-6-12-25(13-7-19)20-8-10-23(4)11-9-20/h14,17-20H,5-13,15-16H2,1-4H3
• InChIKey: NRQABQOUIRFIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: ethyl[(3-isopropylimidazol-4-yl)methyl]{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• Synonyms: N-[(1-isopropyl-1H-imidazol-5-yl)methyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -6.2790537
• LogD (pH = 7.4): -2.5809264
• Log P: 1.5842537
• Molar Refractivity: 111.9659 cm^3
• Polarizability: 43.352432 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -2.9
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 7