3-(1-ethyl-1H-imidazol-2-yl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidine

• ChemBase ID: 386904
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(C2CN(C(=O)C3CCN(CC3)C3CCOCC3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H34N4O2/c1-2-23-13-9-22-20(23)18-4-3-10-25(16-18)21(26)17-5-11-24(12-6-17)19-7-14-27-15-8-19/h9,13,17-19H,2-8,10-12,14-16H2,1H3
• InChIKey: QXZGEHQPQDWQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidine
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidine
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.197537
• LogD (pH = 7.4): -1.3371893
• Log P: 0.8755641
• Molar Refractivity: 107.1441 cm^3
• Polarizability: 41.45189 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.4
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4