2-ethoxy-3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 555206
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(N1CC(c2n(ccn2)CC)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C18H24N4O2/c1-3-21-12-10-19-16(21)14-7-6-11-22(13-14)18(23)15-8-5-9-20-17(15)24-4-2/h5,8-10,12,14H,3-4,6-7,11,13H2,1-2H3
• InChIKey: DYHKJPOSDJPRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-ethoxy-3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-ethoxy-3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1889704
• LogD (pH = 7.4): 1.8287963
• Log P: 1.8578484
• Molar Refractivity: 92.9812 cm^3
• Polarizability: 35.126694 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -2.86
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5