3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,6-dimethoxypyridine

• ChemBase ID: 577004
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-18-9-8-17(20(23-18)28-2)21(26)25-11-4-7-16(14-25)19-22-10-12-24(19)13-15-5-3-6-15/h8-10,12,15-16H,3-7,11,13-14H2,1-2H3
• InChIKey: PIBHMSKSJWTHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,6-dimethoxypyridine
• IUPAC Traditional name: 3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2,6-dimethoxypyridine
• Synonyms: 3-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2,6-dimethoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1395245
• LogD (pH = 7.4): 2.7773812
• Log P: 2.8061647
• Molar Refractivity: 106.8037 cm^3
• Polarizability: 40.61562 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -4.54
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6