4-(1-ethyl-1H-imidazol-2-yl)-1-(1-methylpyrrolidine-3-carbonyl)piperidine

• ChemBase ID: 736727
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)C2CN(CC2)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CCN(C1)C
• InChI: InChI=1S/C16H26N4O/c1-3-19-11-7-17-15(19)13-5-9-20(10-6-13)16(21)14-4-8-18(2)12-14/h7,11,13-14H,3-6,8-10,12H2,1-2H3
• InChIKey: GSFXEYFTSOGJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-imidazol-2-yl)-1-(1-methylpyrrolidine-3-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-ethylimidazol-2-yl)-1-(1-methylpyrrolidine-3-carbonyl)piperidine
• Synonyms: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(1-methylpyrrolidin-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.4839396
• LogD (pH = 7.4): -1.3175659
• Log P: 0.46980932
• Molar Refractivity: 84.0676 cm^3
• Polarizability: 32.27788 Å^3
• Polar Surface Area: 41.37 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: 0.61
• LOG S: -1.84
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3