3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-ethoxypyridine

• ChemBase ID: 482868
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-2-27-20-18(7-4-10-23-20)21(26)24-12-8-17(9-13-24)19-22-11-14-25(19)15-16-5-3-6-16/h4,7,10-11,14,16-17H,2-3,5-6,8-9,12-13,15H2,1H3
• InChIKey: AINBKHJQYAKDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-ethoxypyridine
• IUPAC Traditional name: 3-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-ethoxypyridine
• Synonyms: 3-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-ethoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8898675
• LogD (pH = 7.4): 2.5397606
• Log P: 2.570279
• Molar Refractivity: 104.9296 cm^3
• Polarizability: 39.918484 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: 2.36
• LOG S: -3.9
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6