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

• ChemBase ID: 654985
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H22N4O2/c1-2-23-16-15(6-3-7-19-16)17(22)21-9-4-5-14(12-21)11-20-10-8-18-13-20/h3,6-8,10,13-14H,2,4-5,9,11-12H2,1H3
• InChIKey: YQGYJHRGEMTZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7317575
• LogD (pH = 7.4): 1.1960272
• Log P: 1.2644061
• Molar Refractivity: 88.3899 cm^3
• Polarizability: 33.36929 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: 1.05
• LOG S: -2.39
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5