3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-ethoxypyridine

• ChemBase ID: 779898
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2c(nccc2)OCC)CCC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-2-27-20-18(9-4-10-23-20)21(26)25-12-5-8-17(15-25)19-22-11-13-24(19)14-16-6-3-7-16/h4,9-11,13,16-17H,2-3,5-8,12,14-15H2,1H3
• InChIKey: FLCAUJGBRTXYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-ethoxypyridine
• IUPAC Traditional name: 3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-ethoxypyridine
• Synonyms: 3-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-ethoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.05949
• LogD (pH = 7.4): 2.6974022
• Log P: 2.7261863
• Molar Refractivity: 104.7756 cm^3
• Polarizability: 39.91839 Å^3
• Polar Surface Area: 60.25 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: 2.41
• LOG S: -3.94
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6