2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine

• ChemBase ID: 710866
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1(c(ncc1)C1CCN(Cc2c(c(ccn2)OC)OC)CC1)CC1CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-26-19-6-9-22-18(20(19)27-2)15-24-11-7-17(8-12-24)21-23-10-13-25(21)14-16-4-3-5-16/h6,9-10,13,16-17H,3-5,7-8,11-12,14-15H2,1-2H3
• InChIKey: VKBUAKBIBCLBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• IUPAC Traditional name: 2-({4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• Synonyms: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-3,4-dimethoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19437745
• LogD (pH = 7.4): 1.9565666
• Log P: 2.1862185
• Molar Refractivity: 105.4794 cm^3
• Polarizability: 41.03867 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -2.93
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7