4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase ID: 321410
• Molecular Formular: C20H36N4
• Molecular Mass: 332.52664
• Monoisotopic Mass: 332.29399717
• SMILES: c1(n(ccn1)CC)CN1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H36N4/c1-5-24-13-9-21-19(24)15-22-10-6-17(7-11-22)18-8-12-23(14-18)16-20(2,3)4/h9,13,17-18H,5-8,10-12,14-16H2,1-4H3
• InChIKey: JLWSICKMARLLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine
• Synonyms: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.321564
• LogD (pH = 7.4): -0.4519372
• Log P: 2.8175888
• Molar Refractivity: 102.3572 cm^3
• Polarizability: 39.98525 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -2.9
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5